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Original Articles

The importance of hydrophobicity and electrophilicity descriptors in mechanistically-based QSARs for toxicological endpoints

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Pages 167-176 | Published online: 29 Oct 2010

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Read on this site (6)

A. Khajeh & H. Modarress. (2014) Linear and nonlinear quantitative structure-property relationship modelling of skin permeability. SAR and QSAR in Environmental Research 25:1, pages 35-50.
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J.A.H. Schwöbel, J.C. Madden & M.T.D. Cronin. (2010) Examination of Michael addition reactivity towards glutathione by transition-state calculations. SAR and QSAR in Environmental Research 21:7-8, pages 693-710.
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A. Sazonovas, P. Japertas & R. Didziapetris. (2010) Estimation of reliability of predictions and model applicability domain evaluation in the analysis of acute toxicity (LD 50). SAR and QSAR in Environmental Research 21:1-2, pages 127-148.
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J. Devillers & H. Devillers. (2009) Prediction of acute mammalian toxicity from QSARs and interspecies correlations. SAR and QSAR in Environmental Research 20:5-6, pages 467-500.
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J. Devillers. (2005) A new strategy for using supervised artificial neural networks in QSAR. SAR and QSAR in Environmental Research 16:5, pages 433-442.
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T.I. Netzeva, T.W. Schultz, A.O. Aptula & M.T.D. Cronin. (2003) Partial Least Squares Modelling of the Acute Toxicity of Aliphatic Compounds to Tetrahymena pyriformis . SAR and QSAR in Environmental Research 14:4, pages 265-283.
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Samuel J. Belfield, Steven J. Enoch, James W. Firman, Judith C. Madden, Terry W. Schultz & Mark T.D. Cronin. (2021) Determination of “fitness-for-purpose” of quantitative structure-activity relationship (QSAR) models to predict (eco-)toxicological endpoints for regulatory use. Regulatory Toxicology and Pharmacology 123, pages 104956.
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Elena Sánchez-López, Mariana Guerra, João Dias-Ferreira, Ana Lopez-Machado, Miren Ettcheto, Amanda Cano, Marta Espina, Antoni Camins, Maria Luisa Garcia & Eliana B. Souto. (2019) Current Applications of Nanoemulsions in Cancer Therapeutics. Nanomaterials 9:6, pages 821.
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Mariia Matveieva, Mark T. D. Cronin & Pavel Polishchuk. (2018) Interpretation of QSAR Models: Mining Structural Patterns Taking into Account Molecular Context. Molecular Informatics 38:3.
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Ronan Bureau. 2018. Computational Toxicology. Computational Toxicology 519 534 .
Mark T.D. Cronin, Steven J. Enoch, Claire L. Mellor, Katarzyna R. Przybylak, Andrea-Nicole Richarz & Judith C. Madden. (2017) In Silico Prediction of Organ Level Toxicity: Linking Chemistry to Adverse Effects . Toxicological Research 33:3, pages 173-182.
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Yu Wang, Zhong H. Ning, Hong W. Tai, Shuang Long, Wei C. Qin, Li M. Su & Yuan H. Zhao. (2015) Relationship between lethal toxicity in oral administration and injection to mice: Effect of exposure routes. Regulatory Toxicology and Pharmacology 71:2, pages 205-212.
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Srinivas Ganta, Amit Singh, Niravkumar R. Patel, Joseph Cacaccio, Yashesh H. Rawal, Barbara J. Davis, Mansoor M. Amiji & Timothy P. Coleman. (2014) Development of EGFR-Targeted Nanoemulsion for Imaging and Novel Platinum Therapy of Ovarian Cancer. Pharmaceutical Research 31:9, pages 2490-2502.
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David Banji, Otilia J.F. Banji, M. Ragini & A.R. Annamalai. (2014) Carbosulfan exposure during embryonic period can cause developmental disability in rats. Environmental Toxicology and Pharmacology 38:1, pages 230-238.
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Arindam Chakraborty, Sudip Pan & Pratim K. Chattaraj. 2013. Applications of Density Functional Theory to Biological and Bioinorganic Chemistry. Applications of Density Functional Theory to Biological and Bioinorganic Chemistry 143 179 .
Yu-Mei Tan, Rory Conolly, Daniel T. Chang, Rogelio Tornero-Velez, Michael R. Goldsmith, Shane D. Peterson & Curtis C. Dary. 2012. Computational Toxicology. Computational Toxicology 9 19 .
Johannes A. H. Schwöbel, Yana K. Koleva, Steven J. Enoch, Fania Bajot, Mark Hewitt, Judith C. Madden, David W. Roberts, Terry W. Schultz & Mark T. D. Cronin. (2011) Measurement and Estimation of Electrophilic Reactivity for Predictive Toxicology. Chemical Reviews 111:4, pages 2562-2596.
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Ovanes MekenyanU. Maran, S. Sild, I. Tulp, K. Takkis & M. Moosus. 2010. In Silico Toxicology. In Silico Toxicology 148 192 .
Johannes A. H. Schwöbel, Dominik Wondrousch, Yana K. Koleva, Judith C. Madden, Mark T. D. Cronin & Gerrit Schüürmann. (2010) Prediction of Michael-Type Acceptor Reactivity toward Glutathione. Chemical Research in Toxicology 23:10, pages 1576-1585.
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Mark T. D. Cronin, Yana K. Koleva & Judith C. Madden. 2010. Quantitative Modeling in Toxicology. Quantitative Modeling in Toxicology 299 314 .
Altaf Hussain Pandith, S. Giri & P. K. Chattaraj. (2010) A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis . Organic Chemistry International 2010, pages 1-17.
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Elton Zvinavashe, Albertinka J. Murk & Ivonne M. C. M. Rietjens. (2008) Promises and Pitfalls of Quantitative Structure−Activity Relationship Approaches for Predicting Metabolism and Toxicity. Chemical Research in Toxicology 21:12, pages 2229-2236.
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Katie Chan & Peter J. O'Brien. (2008) Structure-activity relationships for hepatocyte toxicity and electrophilic reactivity of α , β -unsaturated esters, acrylates and methacrylates . Journal of Applied Toxicology 28:8, pages 1004-1015.
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Igor V. Tetko, Iwona Jaroszewicz, James A. Platts & Janina Kuduk-Jaworska. (2008) Calculation of lipophilicity for Pt(II) complexes: Experimental comparison of several methods. Journal of Inorganic Biochemistry 102:7, pages 1424-1437.
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Ivanka Tsakovska, Iglika Lessigiarska, Tatiana Netzeva & Andrew P. Worth. (2008) A Mini Review of Mammalian Toxicity (Q)SAR Models. QSAR & Combinatorial Science 27:1, pages 41-48.
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Katie Chan, Raymond Poon & Peter J. O'Brien. (2008) Application of structure–activity relationships to investigate the molecular mechanisms of hepatocyte toxicity and electrophilic reactivity of α , β ‐unsaturated aldehydes . Journal of Applied Toxicology, pages n/a-n/a.
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Mohamad Khayatzadeh Mahani, Marzieh Chaloosi, Mohamad Ghanadi Maragheh, Ali Reza Khanchi & Daryoush Afzali. (2007) Prediction of Acute in vivo Toxicity of Some Amine and Amide Drugs to Rats by Multiple Linear Regression, Partial Least Squares and an Artificial Neural Network. Analytical Sciences 23:9, pages 1091-1095.
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A.P. Worth, T.I. Netzeva & G. Patlewicz. 2007. Risk Assessment of Chemicals. Risk Assessment of Chemicals 427 465 .
Iglika Lessigiarska, Andrew P. Worth, Tatiana I. Netzeva, John C. Dearden & Mark T.D. Cronin. (2006) Quantitative structure–activity–activity and quantitative structure–activity investigations of human and rodent toxicity. Chemosphere 65:10, pages 1878-1887.
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Shuxing Zhang, Alexander Golbraikh & Alexander Tropsha. (2006) Development of Quantitative Structure−Binding Affinity Relationship Models Based on Novel Geometrical Chemical Descriptors of the Protein−Ligand Interfaces. Journal of Medicinal Chemistry 49:9, pages 2713-2724.
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Tatiana I. Netzeva & T. Wayne Schultz. (2005) QSARs for the aquatic toxicity of aromatic aldehydes from Tetrahymena data. Chemosphere 61:11, pages 1632-1643.
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Tatiana Netzeva. 2004. Predicting Chemical Toxicity and Fate. Predicting Chemical Toxicity and Fate.
Tatiana I. Netzeva, John C. Dearden, Robert Edwards, Andrew D. P. Worgan & Mark T. D. Cronin. (2003) QSAR Analysis of the Toxicity of Aromatic Compounds to Chlorella v ulgaris in a Novel Short-Term Assay . Journal of Chemical Information and Computer Sciences 44:1, pages 258-265.
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Paolo Mazzatorta, Emilio Benfenati, Paola Lorenzini & Marco Vighi. (2003) QSAR in Ecotoxicity:  An Overview of Modern Classification Techniques. Journal of Chemical Information and Computer Sciences 44:1, pages 105-112.
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E. Benfenati, G. Gini, N. Piclin, A. Roncaglioni & M.R. Varı̀. (2003) Predicting logP of pesticides using different software. Chemosphere 53:9, pages 1155-1164.
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Andrew D. P. Worgan, John C. Dearden, Robert Edwards, Tatiana I. Netzeva & Mark T. D. Cronin. (2003) Evaluation of a Novel Short‐Term Algal Toxicity Assay by the Development of QSARs and Inter‐Species Relationships for Narcotic Chemicals. QSAR & Combinatorial Science 22:2, pages 204-209.
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Alexander Tropsha, Paola Gramatica & Vijay K. Gombar. (2003) The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models. QSAR & Combinatorial Science 22:1, pages 69-77.
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Mark Cronin. 2003. Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens. Quantitative Structure-Activity Relationship (QSAR) Models of Mutagens and Carcinogens.
Andrew P. Worth. (2019) ECVAM's Activities on Computer Modelling and Integrated Testing. Alternatives to Laboratory Animals 30:2_suppl, pages 133-137.
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