PMID: 22329023Feb 14, 2012Paper

Flexible use of QSAR models in predictive toxicology: a case study on aromatic amines

Environmental and Molecular Mutagenesis
Romualdo Benigni, Cecilia Bossa

Abstract

Over the last years, predictive toxicology approaches based on Structure-Activity Relationships have emerged as fundamental tools in the regulatory assessments of chemicals, especially in those programs where regulatory constraints and assessment schemes limit the amount of data available from experimental test methods. Both the qualitative (e.g., Structural Alerts) and the quantitative (Quantitative Structure-Activity Relationships, QSAR) approach can play important roles. However, the two approaches are not familiar to the same extent to the regulators that most often use only the qualitative approach, so that the potentiality of the more sophisticated QSAR approach is neglected. In fact, QSAR is a very flexible tool that allows the user to modulate its response according to different goals and requirements. Here, we present a non-naïve approach to the use of a QSAR relative to a dichotomous biological activity (such as mutagen/nonmutagen), and we show how the user can maximize alternatively the reliability of the prediction of negative compounds (i.e., safe chemicals) or that of positive chemicals (i.e., chemicals that pose high hazard). Because of the environmental and industrial importance of the class of aromatic amines, ...Continue Reading

References

Jan 1, 1996·Environmental and Molecular Mutagenesis·F T HatchE T Seidl
Mar 14, 2002·Chemical Reviews·Corwin HanschCynthia D Selassie
Mar 17, 2007·Journal of Environmental Science and Health. Part C, Environmental Carcinogenesis & Ecotoxicology Reviews·Romualdo BenigniChihae Yang
Mar 17, 2007·SAR and QSAR in Environmental Research·A P WorthS Eisenreich
Apr 23, 2008·Journal of Chemical Information and Modeling·Romualdo Benigni, Cecilia Bossa
Sep 19, 2008·Journal of Molecular Graphics & Modelling·Gabriela L Borosky
Jan 20, 2009·Environmental and Molecular Mutagenesis·Romualdo BenigniRainer Franke
Jan 19, 2010·Journal of Chemical Information and Modeling·Jörg BentzienMark Whittaker
Jul 6, 2010·Mutation Research·Rainer FrankeRomualdo Benigni
Apr 29, 2011·Bioorganic & Medicinal Chemistry·Patrick McCarrenLewis Whitehead

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Citations

Feb 21, 2013·Environmental Science and Pollution Research International·R BybergM N Pons
Feb 7, 2013·Xenobiotica; the Fate of Foreign Compounds in Biological Systems·Toby J AthersuchJohn C Lindon
Aug 2, 2013·Biotechnic & Histochemistry : Official Publication of the Biological Stain Commission·Richard W Dapson
Nov 29, 2013·SAR and QSAR in Environmental Research·A Pérez-GarridoR D Combes

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