Emilio Benfenati

Emilio Benfenati's AcademicInfluence.com Rankings

Emilio Benfenati

Chemistry

#3648

World Rank

#4685

Historical Rank

Computational Chemistry

#34

World Rank

#34

Historical Rank

chemistry Degrees

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Chemistry

Emilio Benfenati's Degrees

PhD Chemistry University of Milan
Masters Chemistry University of Milan
Bachelors Chemistry University of Milan

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Emilio Benfenati's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

CAESAR models for developmental toxicity (2010) (905)
Alternative (non-animal) methods for cosmetics testing: current status and future prospects—2010 (2011) (536)
Guidance on harmonised methodologies for human health, animal health and ecological risk assessment of combined exposure to multiple chemicals (2019) (292)
Guidance on the use of the weight of evidence approach in scientific assessments (2017) (261)
CERAPP: Collaborative Estrogen Receptor Activity Prediction Project (2016) (230)
Review and priority setting for substances that are listed without a specific migration limit in Table 1 of Annex 1 of Regulation 10/2011 on plastic materials and articles intended to come into contact with food (2020) (216)
A European perspective on alternatives to animal testing for environmental hazard identification and risk assessment. (2013) (157)
Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. (2015) (144)
In vivo exposure of carp to graded concentrations of bisphenol A. (2007) (125)
Androgenic and antiandrogenic activities in water and sediment samples from the river Lambro, Italy, detected by yeast androgen screen and chemical analyses. (2007) (125)
A combined approach to investigate the toxicity of an industrial landfill's leachate: chemical analyses, risk assessment and in vitro assays. (2011) (124)
QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells. (2013) (121)
Determination of aromatic amines by solid-phase microextraction and gas chromatography-mass spectrometry in water samples (1997) (111)
New public QSAR model for carcinogenicity (2010) (104)
The Expanding Role of Predictive Toxicology: An Update on the (Q)SAR Models for Mutagens and Carcinogens (2007) (102)
A new hybrid system of QSAR models for predicting bioconcentration factors (BCF). (2008) (101)
Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction (2013) (100)
Predictive Models for Carcinogenicity and Mutagenicity: Frameworks, State-of-the-Art, and Perspectives (2009) (100)
Interpretation of Quantitative Structure-Property and -Activity Relationships (2001) (99)
CORAL: Quantitative structure–activity relationship models for estimating toxicity of organic compounds in rats (2011) (99)
VEGA-QSAR: AI Inside a Platform for Predictive Toxicology (2013) (95)
Computational predictive programs (expert systems) in toxicology. (1997) (95)
Volatile organic compounds produced during the aerobic biological processing of municipal solid waste in a pilot plant. (2005) (95)
Predicting logP of pesticides using different software. (2003) (92)
Exposure to PFOA and PFOS and fetal growth: a critical merging of toxicological and epidemiological data (2017) (87)
Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli. (2012) (85)
Estrogenicity profile and estrogenic compounds determined in river sediments by chemical analysis, ELISA and yeast assays. (2008) (82)
Comparison of In Silico Models for Prediction of Mutagenicity (2013) (82)
Sterols in sediment samples from Venice Lagoon, Italy (1996) (79)
Screening of endocrine-disrupting phenols, herbicides, steroid estrogens, and estrogenicity in drinking water from the waterworks of 35 Italian cities and from PET-bottled mineral water (2013) (78)
Consensus QSAR modeling of toxicity of pharmaceuticals to different aquatic organisms: Ranking and prioritization of the DrugBank database compounds. (2019) (75)
Assessment and validation of the CAESAR predictive model for bioconcentration factor (BCF) in fish (2010) (72)
Levels of PCDD/F and dioxin-like PCB in Baltic fish of different age and gender. (2008) (71)
CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity (2020) (69)
A generalizable definition of chemical similarity for read-across (2014) (69)
Analysis of some pesticides in water samples using solid-phase microextraction-gas chromatography with different mass spectrometric techniques. (1999) (68)
Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network (1999) (65)
In silico methods to predict drug toxicity. (2013) (64)
Simultaneous analysis of 50 pesticides in water samples by solid phase extraction and GC-MS (1990) (63)
Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata. (2017) (63)
Improvement of quantitative structure–activity relationship (QSAR) tools for predicting Ames mutagenicity: outcomes of the Ames/QSAR International Challenge Project (2018) (61)
Comparison of in silico tools for evaluating rat oral acute toxicity† (2015) (61)
Patterns and sources of polychlorinated dibenzo-p-dioxins and dibenzofurans in sediments from the Venice Lagoon, Italy (1997) (61)
Investigating landfill leachate toxicity in vitro: A review of cell models and endpoints. (2019) (61)
Integrating in silico models and read-across methods for predicting toxicity of chemicals: A step-wise strategy. (2019) (59)
CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna (2012) (59)
REACH and in silico methods: an attractive opportunity for medicinal chemists. (2014) (57)
PCDD/Fs and PCBs in ambient air in a highly industrialized city in northern Italy. (2013) (56)
Evaluation of QSAR Models for the Prediction of Ames Genotoxicity: A Retrospective Exercise on the Chemical Substances Registered Under the EU REACH Regulation (2014) (55)
Investigating the Estrogenic Risk Along the River Po and Its Intermediate Section (2006) (54)
Quantitative Structure-Activity Relationships (QSAR) for pesticide regulatory purposes (2007) (54)
QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors. (2019) (53)
SMILES as an alternative to the graph in QSAR modelling of bee toxicity (2007) (53)
Description of the Electronic Structure of Organic Chemicals Using Semiempirical and Ab Initio Methods for Development of Toxicological QSARs (2005) (53)
Green Chemistry in the Synthesis of Pharmaceuticals. (2021) (52)
SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data (2019) (51)
Acute phytotoxicity of seven metals alone and in mixture: Are Italian soil threshold concentrations suitable for plant protection? (2015) (50)
A comparative survey of chemistry-driven in silico methods to identify hazardous substances under REACH. (2013) (50)
CORAL: building up the model for bioconcentration factor and defining it's applicability domain. (2011) (50)
SMILES in QSPR/QSAR Modeling: results and perspectives. (2007) (50)
Ecotoxicological assessment of pharmaceuticals and personal care products using predictive toxicology approaches (2020) (49)
The Importance of Scaling in Data Mining for Toxicity Prediction (2002) (48)
A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications (2018) (48)
QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA's OpenFoodTox database. (2017) (48)
ToxRead: A tool to assist in read across and its use to assess mutagenicity of chemicals£ (2014) (47)
Modeling Toxicity by Using Supervised Kohonen Neural Networks (2003) (47)
Increased concentrations of nitrophenols in leaves from a damaged forestal site (1999) (47)
QSAR Modeling of ToxCast Assays Relevant to the Molecular Initiating Events of AOPs Leading to Hepatic Steatosis (2018) (46)
SMILES‐based optimal descriptors: QSAR analysis of fullerene‐based HIV‐1 PR inhibitors by means of balance of correlations (2009) (46)
In silico models for predicting ready biodegradability under REACH: a comparative study. (2013) (46)
GC-MS analysis of dichlobenil and its metabolites in groundwater. (2005) (46)
Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain. (2008) (46)
PCDD, PCDF, PCB, PAH, cadmium and lead in roadside soil: relationship between road distance and concentration (1992) (46)
Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study (2006) (45)
Comparative studies of the leachate of an industrial landfill by gas chromatography-mass spectrometry, liquid chromatography-nuclear magnetic resonance and liquid chromatography-mass spectrometry. (1999) (45)
Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines (2011) (45)
Predicting acute contact toxicity of pesticides in honeybees (Apis mellifera) through a k-nearest neighbor model. (2017) (45)
The ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity Testing (2013) (43)
Investigating combined toxicity of binary mixtures in bees: Meta-analysis of laboratory tests, modelling, mechanistic basis and implications for risk assessment. (2019) (43)
The acceptance of in silico models for REACH: Requirements, barriers, and perspectives (2011) (42)
Comparison of genistein metabolism in rats and humans using liver microsomes and hepatocytes. (2008) (42)
Binary classification models for endocrine disrupter effects mediated through the estrogen receptor (2008) (42)
QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures. (2006) (41)
In Silico Methods for Predicting Drug Toxicity (2016) (41)
Meta-analysis of toxicity and teratogenicity of 133 chemicals from zebrafish developmental toxicity studies. (2013) (41)
Polychlorinated dibenzo-p-dioxins (PCDD) and polychlorinated dibenzofurans (PCDF) in emissions from an urban incineratop. 1. Average and peak values (1982) (41)
Ecotoxicological QSAR modeling of endocrine disruptor chemicals. (2019) (41)
Internationalization of Read-Across as a Validated New Approach Method (NAM) for Regulatory Toxicology (2020) (41)
Quantitative consensus of bioaccumulation models for integrated testing strategies. (2012) (40)
An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes. (2014) (40)
QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL (2010) (40)
Physicochemical and analytical characteristics of amiodarone. (1984) (39)
“De novo” synthesis of PCDD, PCDF, PCB, PCN and PAH in a pilot incinerator (1991) (39)
Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy (2011) (38)
Individual breast milk consumption and exposure to PCBs and PCDD/Fs in Hungarian infants: a time-course analysis of the first three months of lactation. (2013) (38)
Screening of 21 pesticides in water by single extraction with C18 silica bonded phase columns and HRGC-MS (1988) (38)
Evaluation and comparison of benchmark QSAR models to predict a relevant REACH endpoint: The bioconcentration factor (BCF). (2015) (38)
SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes. (2010) (37)
Data quality assessment for in silico methods: A survey of approaches and needs (2010) (37)
QSAR in Ecotoxicity: An Overview of Modern Classification Techniques (2004) (37)
Comparison of in silico models for prediction of Daphnia magna acute toxicity (2014) (37)
The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity. (2008) (37)
VOC exposures in California early childhood education environments (2017) (37)
Comparative Quantitative Structure–Activity–Activity Relationships for Toxicity to Tetrahymena pyriformis and Pimephales promelas (2007) (36)
Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions. (2016) (36)
In silico-aided prediction of biological properties of chemicals: oestrogen receptor-mediated effects. (2008) (36)
Directions in QSAR Modeling for Regulatory Uses in OECD Member Countries, EU and in Russia (2008) (36)
QSAR Model for Predicting Pesticide Aquatic Toxicity (2005) (36)
QSAR model as a random event: A case of rat toxicity. (2015) (35)
Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions (2009) (35)
Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy (2010) (35)
Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides (2014) (34)
PCDD/Fs in ambient air in north-east Italy: the role of a MSWI inside an industrial area. (2009) (34)
A new in silico classification model for ready biodegradability, based on molecular fragments. (2014) (34)
Combining Unsupervised and Supervised Artificial Neural Networks to PredictAquatic Toxicity (2004) (33)
Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents (2009) (33)
coral Software: QSAR for Anticancer Agents (2011) (32)
Factors Influencing Predictive Models for Toxicology (2001) (32)
QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO₂ nanoparticles. (2016) (32)
A new bioconcentration factor model based on SMILES and indices of presence of atoms. (2010) (31)
Integration of QSAR models for bioconcentration suitable for REACH. (2013) (31)
Identification of structural alerts for liver and kidney toxicity using repeated dose toxicity data (2015) (31)
Towards a systematic use of effect biomarkers in population and occupational biomonitoring. (2021) (31)
Identification of organic contaminants in leachates from industrial waste landfills (1996) (31)
The application of new HARD-descriptor available from the CORAL software to building up NOAEL models. (2017) (31)
Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis. (2019) (31)
Comparing In Vivo, In Vitro and In Silico Methods and Integrated Strategies for Chemical Assessment: Problems and Prospects (2010) (31)
Virtual screening for aryl hydrocarbon receptor binding prediction. (2006) (31)
Tuning Neural and Fuzzy-Neural Networks for Toxicity Modeling (2003) (30)
Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm. (2016) (30)
Using toxicological evidence from QSAR models in practice. (2013) (30)
Fractionation and toxicity evaluation of waste waters. (2000) (30)
CORAL: QSPR model of water solubility based on local and global SMILES attributes. (2013) (29)
Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data. (2015) (29)
QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors (2008) (29)
A POLARIZATION FLUORESCENCE IMMUNOASSAY FOR THE HERBICIDE PROPANIL (2001) (29)
Guidance Document on Scientific criteria for grouping chemicals into assessment groups for human risk assessment of combined exposure to multiple chemicals (2021) (29)
Predicting toxicity through computers: a changing world (2007) (29)
CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives (2011) (29)
Migration of vinyl chloride into PVC-bottled drinking-water assessed by gas chromatography-mass spectrometry. (1991) (29)
QSPR modeling bioconcentration factor (BCF) by balance of correlations. (2009) (28)
Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling. (2015) (28)
A QSAR Study of Avian Oral Toxicity using Support Vector Machines and Genetic Algorithms (2006) (28)
QSAR models of quail dietary toxicity based on the graph of atomic orbitals. (2006) (28)
The way forward for assessing the human health safety of cosmetics in the eu workshop proceedings. (2020) (28)
Chemometric modeling of Daphnia magna toxicity of agrochemicals. (2019) (28)
Predicting Toxicity against the fathead Minnow by Adaptive Fuzzy Partition (2003) (28)
QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids (2012) (27)
Integrating in silico models to enhance predictivity for developmental toxicity. (2016) (27)
New Quantitative Structure-Activity Relationship Models Improve Predictability of Ames Mutagenicity for Aromatic Azo Compounds. (2016) (27)
Concentrations of PCDD/PCDF in soil close to a secondary aluminum smelter. (2011) (27)
Polychlorinated dibenzo-p-dioxins and dibenzofurans in River Po sediments. (2002) (27)
QSAR modelling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes (2004) (27)
A knowledge-based expert rule system for predicting mutagenicity (Ames test) of aromatic amines and azo compounds. (2016) (26)
The CAESAR project for in silico models for the REACH legislation (2010) (26)
SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes. (2011) (26)
Involvement of a serine protease in the synthesis of platelet‐activating factor by endothelial cells stimulated by tumor necrosis factor‐α or interleukin‐1α (1994) (26)
Simplified Molecular Input Line Entry System‐Based Optimal Descriptors: Quantitative Structure–Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons (2009) (26)
Coral: QSAR models for acute toxicity in fathead minnow (Pimephales promelas) (2012) (26)
Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models. (2019) (26)
Comparison and Possible Use of In Silico Tools for Carcinogenicity Within REACH Legislation (2011) (26)
InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance. (2010) (26)
Integrated in silico strategy for PBT assessment and prioritization under REACH. (2016) (26)
Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical (2012) (26)
Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles. (2014) (26)
Accelerated solvent extraction then liquid chromatography coupled with mass spectrometry for determination of 4-t-octylphenol, 4-nonylphenols, and bisphenol A in fish liver (2002) (26)
Chemical-based risk assessment and in vitro models of human health effects induced by organic pollutants in soils from the Olona Valley. (2013) (25)
Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology. (2017) (25)
In Silico Models for Repeated-Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs. (2016) (25)
New clues on carcinogenicity-related substructures derived from mining two large datasets of chemical compounds (2016) (24)
QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES (2012) (24)
Analysis of chlorinated 1,3-butadienes by solid-phase microextraction and gas chromatography-mass spectrometry (1996) (24)
A GC-MS method for the analysis of fecal and plant sterols in sediment samples (1994) (24)
Safer chemicals using less animals: kick-off of the European ONTOX project. (2021) (24)
Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity. (2007) (23)
OpenMolGRID: Using Automated Workflows in GRID Computing Environment (2005) (23)
Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies (2020) (23)
Dictyostelium cells produce platelet-activating factor in response to cAMP. (1991) (23)
A New Structure-Activity Relationship (SAR) Model for Predicting Drug-Induced Liver Injury, Based on Statistical and Expert-Based Structural Alerts (2016) (22)
CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches (2012) (22)
QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware (2012) (22)
Phytotoxicity of wear debris from traditional and innovative brake pads. (2019) (22)
Structures of endocrine-disrupting chemicals determine binding to and activation of the oestrogen receptor α (ERα) and androgen receptor (AR). (2020) (22)
Molecular species analysis of phospholipids by negative ion fast atom bombardment mass spectrometry: application of surface precipitation technique. (1989) (22)
Polychlorinated dibenzo-p-dioxins (PCDD) and polychlorinated dibenzofurans (PCDF) in emissions from an urban incinerator. 2. Correlation between concentration of micropollutants and combustion conditions (1983) (22)
Analysis of atrazine in underground waters at part per trillion levels as an early warning method for contamination and for soil distribution studies (1987) (22)
Correlation weighting of valence shells in QSAR analysis of toxicity. (2006) (22)
A Protocol to Select High Quality Datasets of Ecotoxicity Values for Pesticides (2004) (22)
Endocrine modulation, inhibition of ovarian development and hepatic alterations in rainbow trout exposed to polluted river water. (2010) (22)
CORAL: Models of toxicity of binary mixtures (2012) (22)
Results of a round-robin exercise on read-across (2016) (22)
EFSA's OpenFoodTox: An open source toxicological database on chemicals in food and feed and its future developments. (2021) (22)
Knowledge Exploration in Life Science Informatics (2004) (22)
A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL† (2015) (22)
Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method (2004) (21)
Development, validation and integration of in silico models to identify androgen active chemicals. (2019) (21)
Analysis of Organic Micropollutants in Sediment Samples of the Venice Lagoon, Italy (1997) (21)
Mining toxicity structural alerts from SMILES: A new way to derive Structure Activity Relationships (2011) (21)
CORAL: model for no observed adverse effect level (NOAEL) (2015) (21)
The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method (2013) (21)
Combining Classifiers of Pesticides Toxicity through a Neuro-fuzzy Approach (2002) (21)
Urinary excretion of platelet activating factor in patients with immune-mediated glomerulonephritis. (1993) (21)
QSAR modelling toxicity toward rats of inorganic substances by means of CORAL (2010) (21)
Grid Computing for the Estimation of Toxicity: Acute Toxicity on Fathead Minnow (Pimephales promelas) (2007) (20)
ehp CERAPP : Collaborative Estrogen Receptor Activity Prediction Project (2016) (20)
Regulatory perspectives in the use and validation of QSAR. A case study: DEMETRA model for Daphnia toxicity. (2008) (20)
Exploring QSAR modeling of toxicity of chemicals on earthworm. (2019) (20)
Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties (2018) (20)
Immunofluorescence detection and localization of B[a]P and TCDD in earthworm tissues. (2014) (20)
CORAL: Building up QSAR models for the chromosome aberration test (2018) (20)
(Q)SAR tools for priority setting: A case study with printed paper and board food contact material substances. (2017) (20)
Quasi-SMILES as a tool to utilize eclectic data for predicting the behavior of nanomaterials (2016) (20)
An automated group contribution method in predicting aquatic toxicity: the diatomic fragment approach. (2005) (20)
CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants (2013) (20)
QSAR modelling of carcinogenicity by balance of correlations (2009) (19)
A combination of 3D-QSAR, docking, local-binding energy (LBE) and GRID study of the species differences in the carcinogenicity of benzene derivatives chemicals. (2008) (19)
Top-priority fragment QSAR approach in predicting pesticide aquatic toxicity. (2006) (19)
Concentrations of PCDD and PCDF in different points of a modern refuse incinerator (1990) (19)
QSAR model for cytotoxicity of SiO2 nanoparticles on human lung fibroblasts (2014) (19)
QSAR modelling of aldehyde toxicity against a protozoan, Tetrahymena pyriformis by optimization of correlation weights of nearest neighboring codes (2004) (19)
First report on a classification-based QSAR model for chemical toxicity to earthworm. (2019) (19)
Assessing the environmental risks associated with contaminated sites: Definition of an Ecotoxicological Classification index for landfill areas (ECRIS). (2010) (19)
Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models. (2015) (19)
ERICA: A multiparametric toxicological risk index for the assessment of environmental healthiness. (2010) (19)
Evaluation of QSAR models for predicting the partition coefficient (log P) of chemicals under the REACH regulation. (2015) (18)
Synthesis and destruction of PCDD and PCDF inside a municipal solid waste incinerator (1991) (18)
Metabolic studies of a podophyllotoxin derivative (VP16) in the isolated perfused liver. (1985) (18)
CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (18)
Validation of quantitative structure-activity relationship models to predict water-solubility of organic compounds. (2013) (18)
Identification of an acidic metabolite of N-nitrosodiethanolamine isolated from rat urine. (1983) (18)
Toxicological evaluation of urban waste incinerator emissions (1983) (18)
Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization (2019) (18)
QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects (2010) (17)
QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations (2010) (17)
Reaction of 2-amino-2-deoxy-D-glucose and lysine: isolation and characterization of 2,5-bis(tetrahydroxybutyl)pyrazine. (1988) (17)
Increased urinary excretion of platelet activating factor in mice with lupus nephritis. (1991) (17)
Assessment of in silico models for acute aquatic toxicity towards fish under REACH regulation (2015) (17)
QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors (2010) (17)
A k-NN algorithm for predicting the oral sub-chronic toxicity in the rat. (2014) (17)
A large comparison of integrated SAR/QSAR models of the Ames test for mutagenicity$ (2018) (16)
New in silico models to predict in vitro micronucleus induction as marker of genotoxicity. (2019) (16)
Integrating QSAR and read-across for environmental assessment$ (2015) (16)
Physiologically based pharmacokinetic modeling of perfluoroalkyl substances in the human body (2015) (16)
The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides (2020) (16)
QSAR models for biocides: The example of the prediction of Daphnia magna acute toxicity (2020) (16)
Deuterated internal standards for gas chromatographic-mass spectrometric analysis of polar organophosphorus pesticides in water samples. (1998) (16)
A new integrated in silico strategy for the assessment and prioritization of persistence of chemicals under REACH. (2016) (16)
Soil quality in the Lomellina area using in vitro models and ecotoxicological assays. (2014) (15)
Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries (2004) (15)
QSAR Development for Plasma Protein Binding: Influence of the Ionization State (2018) (15)
CORAL: prediction of binding affinity and efficacy of thyroid hormone receptor ligands. (2015) (15)
Identification of the structural requirements of the receptor-binding affinity of diphenolic azoles to estrogen receptors alpha and beta by three-dimensional quantitative structure-activity relationship and structure-activity relationship analysis. (2005) (15)
Polychlorinated dibenzo-p-dioxins and dibenzofurans in the air of Seveso, Italy, 26 years after the explosion. (2003) (15)
Definition and Detection of Outliers in Chemical Space (2008) (15)
Could deep learning in neural networks improve the QSAR models? (2019) (15)
Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems (2013) (15)
Evaluating the applicability domain in the case of classification predictive models for carcinogenicity based on the counter propagation artificial neural network (2011) (14)
Identification and quantitation of 1-arylpiperazines, metabolites resulting from side-chain cleavage of (4-substituted aryl-1-piperazinyl)alkyl heterocyclic derivatives in rat plasma and brain. (1984) (14)
Interpretation of Quantitative Structure—Property and —Activity Relationships. (2001) (14)
Integrating QSAR models predicting acute contact toxicity and mode of action profiling in honey bees (A. mellifera): Data curation using open source databases, performance testing and validation. (2020) (14)
QSAR models for Daphnia magna toxicity prediction of benzoxazinone allelochemicals and their transformation products. (2006) (14)
3D-QSAR and Molecular Mechanics Study for the Differences in the Azole Activity against Yeastlike and Filamentous Fungi and Their Relation to P450DM Inhibition. 1. 3-Substituted-4(3H)-quinazolinones (2005) (14)
Methodology of aiQSAR: a group-specific approach to QSAR modelling (2019) (14)
The index of ideality of correlation: models for flammability of binary liquid mixtures (2019) (14)
Optimizing the aquatic toxicity assessment under REACH through an integrated testing strategy (ITS). (2014) (14)
CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors (2012) (14)
Ecotoxicity prediction by adaptive fuzzy partitioning: comparing descriptors computed on 2D and 3D structures (2006) (14)
Air quality in the Olona Valley and in vitro human health effects. (2017) (14)
A case study of indoor pollution by Chinese cooking (1998) (14)
Detection and Quanification of Trihalomethanes in Drinking Water from Alexandria, Egypt (1996) (13)
QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations. (2010) (13)
Metabolic profile of atrazine and N-nitrosoatrazine in rat urine (1992) (13)
QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives (2015) (13)
QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors (2009) (13)
Chemometric modeling to predict air half-life of persistent organic pollutants (POPs). (2020) (12)
Application of ERICA index to evaluation of soil ecosystem health according to sustainability threshold for chemical impact. (2013) (12)
Characterization of organic and inorganic pollutants in the Adige river (Italy) (1992) (12)
Neuro-Fuzzy Knowledge Representation for Toxicity Prediction of Organic Compounds (2002) (12)
Automated Integration of Structural, Biological and Metabolic Similarities to Improve Read-Across (2020) (12)
The combustion of municipal solid waste and PCDD and PCDF emissions. On the real scale thermal behavior of PCDD and PCDF in flue gas and fly ash (1990) (12)
Ecotoxicological effects of atmospheric particulate produced by braking systems on aquatic and edaphic organisms. (2020) (12)
Horseradish peroxidase/hydrogen peroxide-catalyzed oxidation of VP16-213. Identification of a new metabolite. (1985) (12)
In Silico Methods for Carcinogenicity Assessment. (2016) (12)
Pharmaceuticals as Environmental Contaminants: Modelling Distribution and Fate (2008) (12)
Organic tracers identification as a convenient strategy in industrial landfills monitoring. (2003) (12)
Harmonised pesticide risk trend indicator for food (HAPERITIF): The methodological approach. (2006) (12)
Selective sulfur oxygenation in phosphoroamidate, thionophosphate, and thiophosphate agrochemicals by perfluoro-cis-2,3-dialkyloxaziridine (1995) (12)
Multiclass Classifier From A Combination Of Local Experts: Toward Distributed Computation For Real-Problem Classifiers (2004) (11)
Integrated in silico models for the prediction of No-Observed-(Adverse)-Effect-Levels and Lowest-Observed-(Adverse)-Effect-Levels in rats for sub-chronic repeated dose toxicity. (2020) (11)
QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea. (2013) (11)
Kinetics of 3-tert-butyl-4-hydroxyanisole (BHA) in man. (1984) (11)
Incineration of agro-industrial wastes and macro- and micropollutants emission (1992) (11)
High-performance liquid chromatographic separation and mass spectrometric identification of propafenone, 5-hydroxypropafenone and N-depropylpropafenone. (1988) (11)
Studies on the tetrachlorodibenzo-p-dioxins (TCDD) and tetrachlorodibenzofurans (TCDF) emitted from an urban incinerator (1986) (11)
CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs. (2012) (11)
Toxicity study of allelochemical-like pesticides by a combination of 3D-QSAR, docking, Local Binding Energy (LBE) and GRID approaches (2007) (11)
Fate of 1-O-octadecyl-2-O-methyl-rac-glycero-3-phosphocholine (ET18-OME) in malignant cells, normal cells, and isolated and perfused rat liver. (1995) (11)
Genistein and dicarboximide fungicides in infant formulae from the EU market. (2013) (11)
Identification of a nitrosamino aldehyde and a nitrosamino acid resulting from beta-oxidation of N-nitrosodiethanolamine. (1984) (11)
Structural features of diverse ligands influencing binding affinities to estrogen α and estrogen β receptors. Part II. Molecular descriptors calculated from conformation of the ligands in the complex resulting from previous docking study (2007) (11)
QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES‐based Descriptors (2009) (11)
Use of the index of ideality of correlation to improve aquatic solubility model. (2019) (11)
Hierarchical Rules for Read-Across and In Silico Models of Mutagenicity (2015) (10)
QSAR models for soil ecotoxicity: Development and validation of models to predict reproductive toxicity of organic chemicals in the collembola Folsomia candida. (2022) (10)
Database mining with adaptive fuzzy partition: Application to the prediction of pesticide toxicity on rats (2003) (10)
Developing innovative in silico models with EFSA's OpenFoodTox database (2017) (10)
Validation of the models (2007) (10)
In Silico Prediction of Chemically Induced Mutagenicity: How to Use QSAR Models and Interpret Their Results. (2016) (10)
Chapter 1 – QSARs for regulatory purposes: the case for pesticide authorization (2007) (10)
Odor threshold prediction by means of the Monte Carlo method. (2016) (10)
Chemical Analysis, Distributed Modelling and Risk Indices. Three Fundamental Pillars in Risk Assessment (2002) (10)
Metabolism of the anticancer agent 1-(4-acetylphenyl)-3,3-dimethyltriazene. (1983) (10)
CORAL: Model for octanol/water partition coefficient (2015) (10)
SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides. (2018) (9)
In Silico Model for Developmental Toxicity: How to Use QSAR Models and Interpret Their Results. (2016) (9)
A read-across case study on chronic toxicity of branched carboxylic acids (1): Integration of mechanistic evidence from new approach methodologies (NAMs) to explore a common mode of action. (2021) (9)
Structures of Endocrine-Disrupting Chemicals Correlate with the Activation of 12 Classic Nuclear Receptors. (2021) (9)
QSAR Models for Human Carcinogenicity: An Assessment Based on Oral and Inhalation Slope Factors (2020) (9)
(Eco)toxicological maps: A new risk assessment method integrating traditional and in silico tools and its application in the Ledra River (Italy). (2018) (9)
Performance of In Silico Models for Mutagenicity Prediction of Food Contact Materials (2018) (9)
In silico tools and transcriptomics analyses in the mutagenicity assessment of cosmetic ingredients: a proof-of-principle on how to add weight to the evidence. (2016) (9)
Fragment Prioritization on a Large Mutagenicity Dataset (2017) (9)
Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES (2018) (9)
The Index of Ideality of Correlation: QSAR Model of Acute Toxicity for Zebrafish (Danio rerio) Embryo (2019) (9)
SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance (2012) (9)
Identification of metabolites of tiropramide in human urine. (1988) (9)
Preliminary analysis of toxicity of benzoxazinones and their metabolites for folsomia Candida. (2006) (9)
QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors (2010) (9)
Industrial pollutants in ground waters from northern Milan. (1998) (9)
Integrating QSAR, Read-Across, and Screening Tools: The VEGAHUB Platform as an Example (2019) (9)
Mixing a Symbolic and a Subsymbolic Expert to Improve Carcinogenicity Prediction of Aromatic Compounds (2001) (9)
Chapter 7 – Results of DEMETRA models (2007) (9)
CORAL: Predictive models for cytotoxicity of functionalized nanozeolites based on quasi-SMILES. (2018) (9)
Ensemble-based modeling of chemical compounds with antimalarial activity. (2019) (9)
Support vector machines in the prediction of mutagenicity of chemical compounds (2009) (9)
Integrated strategy for mutagenicity prediction applied to food contact chemicals. (2018) (9)
QSAR Model for Cytotoxicity of Silica Nanoparticles on Human Embryonic Kidney Cells1 (2016) (9)
Mutagenicity, anticancer activity and blood brain barrier: similarity and dissimilarity of molecular alerts (2018) (9)
QSAR model for pesticides toxicity to Rainbow Trout based on "ideal correlations". (2020) (9)
Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen‐Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network. (2000) (9)
Batch square-wave voltammetric and flow-injection amperometric determination of trace amounts of bromofenoxim (1995) (8)
Improving confidence in (Q)SAR predictions under Canada’s Chemicals Management Plan – a chemical space approach$ (2016) (8)
OpenMolGRIND: Molecular Science and Engineering in a Grid Context (2004) (8)
21st Century Approaches for Evaluating Exposures, biological activity, and risks of complex substances: Workshop highlights. (2020) (8)
GC‐MS analysis of n‐phosphonomethylglycine (glyphosate) samples through derivatization with a perfluoroanhydride and trifluoroethanol: Identification of by‐products (1993) (8)
Towards an Understanding of the Mode of Action of Human Aromatase Activity for Azoles through Quantum Chemical Descriptors-Based Regression and Structure Activity Relationship Modeling Analysis (2020) (8)
CORAL: QSPRs of enthalpies of formation of organometallic compounds (2013) (8)
A NICI-GC-MS Method to Analyze Endosulfan in Biological Samples (1995) (8)
COMET: the approach of a project in evaluating toxicity (1999) (8)
QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes (2011) (8)
CORAL: classification model for predictions of anti-sarcoma activity. (2013) (8)
Development of an Enzyme-Linked Immunosorbent Assay (ELISA) for the Herbicide Propanil (2002) (8)
Simplified Molecular Input‐Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV‐1 Integrase Inhibitors (2011) (8)
Ecotoxicological QSAR modeling of the acute toxicity of organic compounds to the freshwater crustacean Thamnocephalus platyurus. (2021) (8)
QSPR modeling of enthalpies of formation for organometallic compounds by SMART‐based optimal descriptors (2009) (8)
ToxDelta: A New Program to Assess How Dissimilarity Affects the Effect of Chemical Substances (2017) (8)
Regulatory Assessment of Chemicals within OECD Member Countries, EU and in Russia (2008) (8)
QSAR trout toxicity models on aromatic pesticides. (2008) (8)
OCWLGI descriptors: theory and praxis. (2013) (8)
Food contamination control in European new Member States and associated candidate countries: Data collected within the SAFEFOODNET project (2009) (8)
QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors (2010) (8)
In silico model for mutagenicity (Ames test), taking into account metabolism (2019) (8)
Hybrid toxicology expert system: architecture and implementation of a multi-domain hybrid expert system for toxicology (1998) (8)
Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage (2018) (8)
Use and perceived benefits and barriers of QSAR models for REACH: findings from a questionnaire to stakeholders (2012) (8)
Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents. (2012) (8)
Nano-QSAR Model for Predicting Cell Viability of Human Embryonic Kidney Cells. (2017) (8)
QSARpy: A new flexible algorithm to generate QSAR models based on dissimilarities. The log Kow case study. (2018) (7)
Zebrafish AC50 modelling: (Q)SAR models to predict developmental toxicity in zebrafish embryo. (2020) (7)
Structural features of diverse ligands influencing binding affinities to Estrogen α and Estrogen β receptors. Part I: molecular descriptors calculated from minimal energy conformation of isolated ligands (2007) (7)
A comparison of DEMETRA individual QSARs with an index for evaluation of uncertainty. (2008) (7)
Use of quasi-SMILES to model biological activity of “micelle–polymer” samples (2018) (7)
Application of a Fragment-based Model to the Prediction of the Genotoxicity of Aromatic Amines # (2006) (7)
Mining structural alerts from SMILES: a new way to derive structure-activity relationships (2011) (7)
Some results for the prediction of carcinogenicity using hybrid systems (1999) (7)
In silico exploratory study using structure–activity relationship models and metabolic information for prediction of mutagenicity based on the Ames test and rodent micronucleus assay (2015) (7)
Measurement of vitamin E in premature infants by reversed-phase high-performance liquid chromatography. (1989) (7)
Modelling Aquatic Toxicity with Advanced Computational Techniques: Procedures to Standardize Data and Compare Models (2004) (7)
UNICORE - a middleware for Life Sciences Grids (2009) (7)
New Models to Predict the Acute and Chronic Toxicities of Representative Species of the Main Trophic Levels of Aquatic Environments (2021) (7)
The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella) (2021) (7)
Novel chemical hazard characterisation approaches (2016) (7)
QSAR Methods to Screen Endocrine Disruptors (2016) (7)
Quantitative analysis of minaprine and some of its metabolites with application to kinetic studies in rats. (1983) (7)
Integrating in silico models for the prediction of mutagenicity (Ames test) of botanical ingredients of cosmetics (2019) (7)
Development of a mass spectrometric method to quantitate platelet activating factor in mouse urine. (1989) (7)
Compilation of Data and Modelling of Nanoparticle Interactions and Toxicity in the NanoPUZZLES Project. (2017) (7)
Ecosystem ecology: Models for acute toxicity of pesticides towards Daphnia magna. (2020) (6)
QSPR as a random event: solubility of fullerenes C[60] and C[70] (2019) (6)
Use of Read-Across Tools. (2016) (6)
ANVAS: Artificial Neural Variables Adaptation System for descriptor selection (2003) (6)
Correction to Structures of Endocrine-Disrupting Chemicals Determine Binding to and Activation of the Estrogen Receptor α and Androgen Receptor. (2022) (6)
A fast atom bombardment-mass spectrometric method to quantitate lysophosphatidylserine in rat brain. (1989) (6)
Developing human biomonitoring as a 21st century toolbox within the European exposure science strategy 2020-2030. (2022) (6)
Integrating computational methods to predict mutagenicity of aromatic azo compounds (2017) (6)
SpheraCosmolife: a new tool for the risk assessment of cosmetic products. (2021) (6)
Thermodynamic Descriptors Derived from Density Functional Theory Calculations in Prediction of Aquatic Toxicity (2005) (6)
QSAR as a Random Event: Selecting of the Molecular Structure for Potential Anti-tuberculosis Agents (2016) (6)
QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors (2009) (6)
Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method (2014) (6)
Synthesis and use of pentadeuteroethyl ethofumesate as an internal standard for the determination of ethofumesate and its metabolites in water by gas chromatography-mass spectrometry (1994) (6)
E-Modelling: Foundations and Cases for Applying AI to Life Sciences (2007) (6)
VEGAHUB for Ecotoxicological QSAR Modeling (2020) (6)
Semi-correlations as a tool to build up categorical (active/inactive) model of GABAA receptor modulator activity (2018) (6)
Clustering and classification techniques to assess aquatic toxicity (2000) (5)
Development of Monte Carlo Approaches in Support of Environmental Research (2017) (5)
QSPR analysis of threshold of odor for the large number of heterogenic chemicals (2018) (5)
Environmental Agent Susceptibility Assessment Using Existing and Novel Biomarkers as Rapid Noninvasive Testing Methods (2005) (5)
Synthesis, biological evaluation, and docking studies of PAR2-AP-derived pseudopeptides as inhibitors of kallikrein 5 and 6 (2015) (5)
Predicting toxicity: a mechanism of action model of chemical mutagenicity. (2001) (5)
‘Ideal correlations’ for the predictive toxicity to Tetrahymena pyriformis (2020) (5)
A library report on the analysis of pesticides subject to investigation for the European Communities Commission (1995) (5)
CORAL: Quantitative models for estimating bioconcentration factor of organic compounds (2012) (5)
QSAR trout toxicity models on aromatic pesticides (2008) (5)
Automated Integration of Structural, Biological and Metabolic Similarities to Sustain Read-Across. (2020) (5)
Lubricants and Additives: A Point of View (2011) (5)
Involvement of a serine protease in the synthesis of platelet-activating factor by endothelial cells stimulated by tumor necrosis factor-alpha or interleukin-1 alpha. (1994) (5)
The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds (2021) (5)
Effect of butylated hydroxyanisole added in vitro or administered to rats on N,N-dibutylnitrosamine and N-butyl-N-(4-hydroxybutyl)nitrosamine metabolism by post-mitochondrial supernatant of liver homogenates. (1988) (5)
Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances (2009) (5)
Quantitative structure–activity relationship models for bee toxicity (2016) (5)
Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach (2020) (5)
The system of self-consistent models for vapour pressure (2022) (4)
183 Prediction of acute aquatic toxicity to fish comparing different QSAR approaches (2003) (4)
Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique. (2018) (4)
The average numbers of outliers over groups of various splits into training and test sets: A criterion of the reliability of a QSPR? A case of water solubility (2012) (4)
New QSAR models to predict chromosome damaging potential based on the in vivo micronucleus test. (2020) (4)
Correction: Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms. (2015) (4)
Syntheses of deuterated leu‐enkephalins and their use as internal standards for the quantification of leu‐enkephalin by fast atom bombardment mass spectrometry (1990) (4)
First report on chemometric modeling of hydrolysis half-lives of organic chemicals (2020) (4)
Impurities Released from Extractive Phases Used in the Analysis of Pesticides (1995) (4)
Exploration of structural requirements for azole chemicals towards human aromatase CYP19A1 activity: Classification modeling, structure-activity relationships and read-across study. (2022) (4)
The self-organizing vector of atom-pairs proportions: use to develop models for melting points (2021) (4)
A simple method for determination of N‐nitrosamine traces in trifluralin samples by gas chromatography‐mass spectrometry (1994) (4)
Pollution of ground and drinking water with volatile organic compounds: Solid‐phase microextraction and GC/MS analysis (1996) (4)
Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method (2013) (4)
Classification of a Naïve Bayesian Fingerprint model to predict reproductive toxicity$ (2018) (4)
Chapter 2 – Databases for pesticide ecotoxicity (2007) (4)
Draft guidance on harmonised methodologies for human 1 health , animal health and ecological risk assessment of 2 combined exposure to multiple chemicals (2018) (4)
Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results. (2018) (4)
Paradox of ‘ideal correlations’: improved model for air half-life of persistent organic pollutants (2021) (4)
Maintenance, update and further development of EFSA's Chemical Hazards: OpenFoodTox 2.0 (2020) (3)
Comparison of pharmacokinetics of vp16 in mice, rats and humans. Abstr. (1983) (3)
Reconnecting exposure, toxicokinetics and toxicity in food safety: OpenFoodTox and TKplate for human health, animal health and ecological risk assessment (2018) (3)
Simultaneous determination of isbufylline and its major metabolites in rabbit blood and urine by reversed-phase high-performance liquid chromatography. (1991) (3)
The quality criteria of the DEMETRA models for regulatory purposes (2007) (3)
1‐(ℴo‐Methoxyphenyl)piperazine is a metabolite of drugs bearing a methoxyphenylpiperazine side‐chain (1987) (3)
Genotoxicity of Metal Oxide Nanoparticles: A New Predictive (Q)SAR Model (2013) (3)
Comparing in vivo data and in silico predictions for acute effects assessment of biocidal active substances and metabolites for aquatic organisms. (2020) (3)
Author ' s personal copy QSAR as a random event : Modeling of nanoparticles uptake in PaCa 2 cancer cells (2013) (3)
Organic Contaminants in Leachates from Industrial Waste Landfills (2004) (3)
Metabolism and pharmacokinetics of p-(3,3-dimethyl-1-triazeno) benzoic acid in M5076 sarcoma-bearing mice (2004) (3)
Solid-phase extraction coupled with electrochemical detection for the determination of the herbicide bromofenoxim in water samples at low- and sub-microgram l-1 levels. (1996) (3)
High-performance liquid chromatographic assay for the determination of p-(3,3-dimethyl-1-triazeno)benzoic acid in mouse plasma. (1985) (3)
Patent Toxicity (2022) (3)
In Silico Models for Repeated-Dose Toxicity (RDT): Prediction of the No Observed Adverse Effect Level (NOAEL) and Lowest Observed Adverse Effect Level (LOAEL) for Drugs. (2022) (3)
Prediction of the Neurotoxic Potential of Chemicals Based on Modelling of Molecular Initiating Events Upstream of the Adverse Outcome Pathways of (Developmental) Neurotoxicity (2022) (3)
Quantitative Structure-Activity Relationship Modeling of the Amplex Ultrared Assay to Predict Thyroperoxidase Inhibitory Activity (2021) (3)
Quantification of 4,4′-diaminodiphenylmethane by gas chromatography negative ion chemical lonization mass spectrometry (1992) (3)
Diurnal, weekly and seasonal air concentrations of PCDD and PCDF in an industrial area (1994) (3)
P17-030Classification nano-SAR modeling of metal oxides nanoparticles genotoxicity based on comet assay data (2016) (3)
Modelling quantitative structure activity–activity relationships (QSAARs): auto-pass-pass, a new approach to fill data gaps in environmental risk assessment under the REACH regulation (2020) (3)
Predictive Models for Aquatic Toxicity of Aldehydes Designed for Various Model Chemistries. (2004) (3)
Identification of Toxifying and Detoxifying Moieties for Mutagenicity Prediction by Priority Assessment (2011) (3)
Data-driven modeling and prediction of acute toxicity of pesticide residues (2006) (3)
Evaluation of non-commercial models for genotoxicity and carcinogenicity in the assessment of EFSA’s databases (2020) (3)
A protocol for quantitative structure activity relationship (QSAR) for regulatory purposes: the example of DEMETRA. (2007) (3)
Mass spectrometric identification of urinary and plasma metabolites of 6-(6'-carboxyhexyl)-7-n-hexyl-1,3-diazaspiro-[4-4]-nonan-2,4-dione, a new cytoprotective agent. (1991) (3)
Environmental and Ecological Toxicology: Computational Risk Assessment (2006) (3)
Computational Toxicology and Reach (2018) (3)
Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity (2020) (3)
Chapter 8 – The quality criteria of the DEMETRA models for regulatory purposes: Specificity, general lessons and future perspectives (2007) (3)
Carcinogenicity prediction using the index of ideality of correlation (2022) (2)
A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians. (2022) (2)
Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (2)
GC Analysis of Some Organochlorine Pesticides using a Brominated Internal Standard (1995) (2)
Gas Chromatography/Mass Spectrometry Methods in Pesticide Analysis (2006) (2)
Preliminary survey on 2,3,7,8-TCDD in cellulose-containing consumer products on the Italian market (1993) (2)
A gas chromatographic mass spectrometric assay for the determination of aphidicolin in plasma of cancer patients. (1989) (2)
Overview of Different Artificial Intelligence Approaches Combined with a Deductive Logic-based Expert System for Predicting Chemical Toxicity (2002) (2)
Artificial Intelligence Meets Toxicology. (2022) (2)
Chapter 5 – Hybrid systems (2007) (2)
Corrigendum to "The application of new HARD-descriptor available from the CORAL software to building up NOAEL models" [Food Chem. Toxicol. 112 (2018) 544-550]. (2019) (2)
Mass Spectrometric Studies of Flavonoids (1994) (2)
Towards and Intelligent Data Type for Toxicity (2003) (2)
Analysis of organic micropollutants in sediment samples of the Venice Lagoon, Italy (1997) (2)
Development of new QSAR models for water, sediment, and soil half-life. (2022) (2)
UNICORE - a successful middleware for Life Sciences Grids (2009) (2)
Criteria and Application on the Use of Nontesting Methods within a Weight of Evidence Strategy. (2018) (2)
Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential (2022) (2)
Chapter 3 – Characterization of chemical structures (2007) (2)
OCWLGI Descriptors: Theory and Praxis (2013) (2)
Value and limitation of structure-based profilers to characterize developmental and reproductive toxicity potential (2020) (2)
Chapter 9 – The use of the DEMETRA models (2007) (2)
Comprehensive Safety Evaluation of the Chemicals with Human and Environmental Relevance (2016) (2)
EFSA International Workshop on RA of Combined Exposure to Multiple Chemicals (2022) (2)
Ligand-based prediction of hERG-mediated cardiotoxicity based on the integration of different machine learning techniques (2022) (2)
Erratum: QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES-based Descriptors (Chemical Biology and Drug Design (2009) 73 (301-312)) (2009) (2)
Toxicity in allelopathy: In Silico Approach (2006) (2)
Computational Approaches to Evaluate Ecotoxicity of Biocides: Cases from the Project COMBASE (2020) (2)
The VEGAHUB Platform: The Philosophy and the Tools (2022) (2)
Modelling and Prediction of Toxicity of Environmental Pollutants (2004) (2)
The specificity of the QSAR models for regulatory purposes: the example of the DEMETRA project (2007) (2)
Specific gas chromatography-mass spectrometry analytical method for the determination of cyhexatin in animal feed. (1992) (2)
Prediction of the Partition Coefficient between Adipose Tissue and Blood for Environmental Chemicals: From Single QSAR Models to an Integrated Approach (2020) (2)
The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity (2020) (2)
The role of in silico tools in supporting the application of the substitution principle. (2015) (2)
Analysis of industrial pollutants in environmental samples (1999) (2)
Open Computing Grid for Molecular Sciences (2007) (1)
In Silico Methods for Carcinogenicity Assessment. (2022) (1)
In Silico Prediction of Chemically Induced Mutagenicity: A Weight of Evidence Approach Integrating Information from QSAR Models and Read-Across Predictions. (2022) (1)
Overtaking barriers between toxicologists and computers: The example of vega (2013) (1)
Toxicological and Ecotoxicological Studies for Additives (2012) (1)
Study of species-specific carcinogenicity of benzene derivatives. 2. Combination of Docking and Local Binding Energy (LBE) analysis (2007) (1)
Correction to: A new semi-automated workflow for chemical data retrieval and quality checking for modeling applications (2019) (1)
QSAR Models for Regulatory Purposes: Experiences and Perspectives (2009) (1)
Fast and simple method for PCB analysis in human serum samples by GC- NICI-MS (2002) (1)
In Silico Models for Developmental Toxicity. (2022) (1)
Summary description of project context and objectives (2013) (1)
Developing Data Collections for (Q)SAR Modelling of Nanomaterials (2016) (1)
Computer-aided methodologies to predict endocrine-disrupting potency of chemicals (2009) (1)
Characterization of the Major Browning Derivatives of Lysine with 2-Amino-2-Deoxy-D-Glucose (1990) (1)
Toxicology is IN: in silico, in vitro, integrated testing strategy. (2016) (1)
Impact of REACH legislation on the production and importation of CMR (carcinogen, mutagen and reproductive) and explosive chemicals in Italy from 2011 to 2015 (2019) (1)
Mass spectrometric identification of urinary and plasma metabolites of 9-hydroxy-19,20-bis-nor-prostanoic acid (rosaprostol). (1988) (1)
Knowledge Exploration in Life Science Informatics: International Symposium KELSI 2004, Milan, Italy, November 25-26, 2004, Proceedings (2004) (1)
Defining the Human-Biota Thresholds of Toxicological Concern for Organic Chemicals in Freshwater: The Proposed Strategy of the LIFE VERMEER Project Using VEGA Tools (2021) (1)
The five QSAR models for REACH developed within CAESAR (2009) (1)
Training through European Research Training Networks-Analysis of IMAGETOX (2002) (1)
The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method (2021) (1)
Semi-correlations as a tool to model for skin sensitization. (2021) (1)
Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity (2022) (1)
Application of the Monte Carlo Method to prediction of Dispersibility of Graphene in Various Solvents (2015) (1)
CAESAR’s approach for alternative in silico methods for REACH (2010) (1)
The system of self-consistent semi-correlations as one of the tools of cheminformatics for design antiviral drugs (2021) (1)
In silico approaches to screening dietary endocrine disruptors (2011) (1)
Virtual Extensive Read-Across: A New Open-Access Software for Chemical Read-Across and Its Application to the Carcinogenicity Assessment of Botanicals (2022) (1)
The challenges associated with developing data collections to support modelling of nanomaterial effects (2016) (1)
Intelligent consensus predictions of bioconcentration factor of pharmaceuticals using 2D and fragment-based descriptors. (2022) (1)
Using VEGAHUB Within a Weight-of-Evidence Strategy. (2022) (1)
3D-QSAR and Molecular Mechanics Study for the Differences in the Azole Activity Against Yeastlike and Filamentous Fungi and Their Relation to P450DM Inhibition. Part 1. 3-Substituted-4(3H)-quinazolinones. (2005) (1)
Results from a Data Mining Approach to Predictive Toxicology. The Case of Pesticides Data (2002) (0)
SOC-VI-10 Development of a semi-automated workflow including (Q)SAR models to support the risk assessment of non-evaluated food contact material substances (2022) (0)
Human-Based New Approach Methodologies in Developmental Toxicity Testing: A Step Ahead from the State of the Art with a Feto–Placental Organ-on-Chip Platform (2022) (0)
Ecotoxicological risk assessment and prioritization of pharmaceuticals using QSTR approaches (2018) (0)
Exposure assessment of breastfed infants in Hungary to persistent organic pollutants (2010) (0)
Tuning Neutral and Fuzzy-Neutral Networks for Toxicity Modeling. (2003) (0)
Idealized correlations: prediction of solubility of fullerene in organic solvents (2018) (0)
Chapter 6 Validation of the models (2018) (0)
Development of an in silico model to evaluate in vivo chromosome damaging potential of chemicals (2018) (0)
The system of self-consistent models for pesticide toxicity to Daphnia magna. (2023) (0)
Mass spectrometric identification of urinary and plasma metabolites of 2-(6’-carboxyhexyl)-3-n-hexylcyclohexylamine, a new antiaggregating agent (1992) (0)
Prediction of long term toxic effects by genome based network models (2015) (0)
Harmonised risk assessment for human health, animal health and ecological risk assessment of combined exposure to multiple chemicals: a food and feed safety perspective (2018) (0)
Selective Sulfur Oxygenation in Phosphoroamidate, Thionophosphate, and Thiophosphate Agrochemicals by Perfluoro‐cis‐2,3‐dialkyloxaziridine. (1995) (0)
New software to support read across, based on multiple profilers (2014) (0)
Analysis by fast atom bombardment mass spectrometry of phospholipids from tubuli, glomeruli, and urine of normal rats and rats with acute renal failure. (1992) (0)
Erratum (2009) (0)
Predictive Toxicology Results Integrating Different AI Paradigms: The Carcinogenicity Case (1999) (0)
Semi-Quantitative Half-Life Qsar Models for Water, Sediment, and Soil (2022) (0)
Quasi-SMILES: Self-consistent models for toxicity of organic chemicals to tadpoles. (2022) (0)
Analysis Of Surface Waters With DifferentExtractive Procedures (1970) (0)
In silico‐Aided Prediction of Biological Properties of Chemicals: Oestrogen Receptor‐Mediated Effects (2008) (0)
CORAL: model for no observed adverse effect level (NOAEL) (2015) (0)
The Tools for Aquatic Toxicology within the VEGAHUB System (2021) (0)
A Comparison of Probabilistic, Neural, and Fuzzy Modeling in Ecotoxicity (2002) (0)
Differential metabolic fate of octadecyl-methyl-alycero-3-phosohocholine (ET18-OMe) in tumoral cells, normal cells and isolated and oerfused liver (1994) (0)
Identification of microsomal metabolites of spirogermanium. (1989) (0)
Development and evaluation of QSAR models to screen endocrine disrupting chemicals (2021) (0)
QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity (2020) (0)
A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity (2023) (0)
Toxicological Characterization of Waste-Related Products Using Alternative Methods: Three Case Studies (2012) (0)
QSPR analysis of threshold of odor for the large number of heterogenic chemicals (2017) (0)
Lecture Notes in Artifical Intelligence (Subseries of Lecture Notes in Computer Science): Preface (2004) (0)
Role of in silico tools and text mining in the risk assessment of selected alkaloids (2018) (0)
QSAR Development for Plasma Protein Binding: Influence of the Ionization State (2018) (0)
The Importance of Scaling in Data Mining for Toxicity Prediction. (2002) (0)
Skin sensitization quantitative QSAR models based on mechanistic structural alerts. (2022) (0)
Disseminating the QSAR models: the ORCHESTRA EC project (2010) (0)
Role of in silico tools and text mining in the safety assessment of selected plant coumarins (2017) (0)
Harmonised Pesticide Risk Trend Indicator for Food (HAPERITIF): examples of application at local scale. (2007) (0)
International workshop on safety assessment of consumer goods coming from recovered materials in a global scale perspective (2012) (0)
Non-plastic food contact materials: classification of chemicals using predictive models (2016) (0)
P04-23 A knowledge hub leveraging public resources to improve in silico chemical safety assessment (2022) (0)
Prediction of ecotoxicity of pesticides: comparison of multivariate analysis, neural networks, and classifiers. (2000) (0)
Deliverable Report Deliverable 2 Report on the Identified Criteria for Non-testing Methods, and Their Scores Deliverable Data (0)
Corrigendum to "QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors" [Chemosphere 229 (2019) 8-17]. (2019) (0)
Integrated testing strategies (ITS) for bioaccumulation: hierarchical scheme of chemistrydriven modules and definition of applicability domains (2011) (0)
Applicability and performance evaluation of QSAR models for bioconcentration in fish (2011) (0)
Sharing dose response data and analysis across the SEURAT-1 cluster (2012) (0)
Integrating rules and neural nets for carcinogenicity prediction (2001) (0)
The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity (2023) (0)
CORAL Models for Drug-Induced Nephrotoxicity (2023) (0)
Value and limitation of structure-based profilers to characterize developmental and reproductive toxicity potential (2020) (0)
Description of the Electronic Structure of Organic Chemicals Using Semiempirical and ab initio Methods for Development of Toxicological QSARs. (2005) (0)
Reaction of Aldoses with Amino Acids and Proteins. Part 3. Reaction of 2‐Amino‐2‐deoxy‐D‐glucose and Lysine: Isolation and Characterization of 2,5‐Bis(tetrahydroxybutyl)pyrazine. (1989) (0)
Binding organophosphate pesticides to acetylcholinesterase: Risk assessment using the Monte Carlo method (2023) (0)
Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity (2020) (0)
A new tool to explore reasons of adverse effects, within a read across perspective (2015) (0)
Development, validation and integration of (Q)SAR models to identify androgen active chemicals (2019) (0)
Computational models for toxicity of allelochemicals (2004) (0)
Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method. (2004) (0)
Use of (Q)SAR tools as a first step in a strategy to assign priority to substances migrating from printed paper and board food contact materials based on genotoxic potential (2015) (0)
Modeling the migration of chemicals from food contact materials to food: The MERLIN-expo/SPHERA toolbox. (2022) (0)
3D human hepatic organoids for testing Fibrosis, Cholestasis and Phospholipidosis (2016) (0)
A descriptor-based analysis to highlight the mechanistic rationale of mutagenicity (2021) (0)
On the uses of predictive toxicology to approve the use of engineered nanomaterials as biocidal active substances under the Biocidal Products Regulation (2019) (0)
Erratum: CATMoS: Collaborative Acute Toxicity Modeling Suite (2021) (0)
A LIFE-EDESIA project update: An animal-free approach to search for SVHC alternatives (2015) (0)
Preparation of 4,4′‐diaminodiphenylmethane‐(2H4) for use as internal standard in the quantification of 4,4′‐diaminodiphenylmethane (1991) (0)
P17-05 Development of a tool combining migration modelling and hazard predictions by QSAR models to support the risk assessment of substances migrating from food contact materials (2022) (0)

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What Schools Are Affiliated With Emilio Benfenati?

Emilio Benfenati is affiliated with the following schools:

University of Insubria
University of Milan
Nicolaus Copernicus University in Toruń
Comenius University
Polytechnic University of Milan
University of Natural Resources and Life Sciences, Vienna