PMID: 8950348Nov 4, 1996Paper

QSARS of mutagens and carcinogens: two case studies illustrating problems in the construction of models for noncongeneric chemicals

Mutation Research
R Benigni, A M Richard

Abstract

There is a strong motivation to develop QSAR models for toxicity prediction for use in screening, for setting testing priorities, and for reducing reliance on animal testing. Decisions must be made daily by toxicologists in governments and industry to direct limited testing to the most urgent public health problems, and to direct the types of chemical synthesis and product development efforts undertaken. This need has motivated attempts to construct general QSAR models (e.g., for rodent carcinogenicity), not tailored to congeneric series of chemicals. These various attempts have provided interesting and important scientific evidence; however, they have also shared a limited overall performance. The goal of this paper is to illustrate, by two unrelated actual examples of QSARs for mutagens and carcinogens, some fundamental problems relative to the application of general QSAR approaches to noncongeneric chemicals. Both examples consider data sets that are noncongeneric in a chemical structure and mechanism of action sense: in the first case, a mean mutagenic potency defined as an average over multiple genetic toxicity endpoints, and, in the second case, the NTP two-sexes, two species rodent carcinogenicity bioassay results for 28...Continue Reading

References

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Dec 1, 1991·The Science of the Total Environment·C Hansch
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Jan 1, 1994·Mutagenesis·J Ashby, R W Tennant
May 1, 1996·Medicinal Research Reviews·R Benigni, A Giuliani

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Citations

May 8, 1999·Medicinal Research Reviews·I KövesdiP Mátyus
Jan 20, 2006·Journal of Molecular Modeling·Aliuska Helguera MoralesMaykel Pérez González
Mar 10, 2005·Bioorganic & Medicinal Chemistry·Aliuska Morales HelgueraHumberto González Díaz
Sep 27, 2005·Drug Discovery Today·Ronald D Snyder, Mark D Smith
Jul 27, 2001·Current Opinion in Chemical Biology·M D Barratt, R A Rodford
Jan 30, 2002·SAR and QSAR in Environmental Research·E BenfenatiM R Varì
Jun 21, 2002·SAR and QSAR in Environmental Research·D J LivingstoneM D Smith
Oct 2, 1998·Environmental Health Perspectives·D F LewisD V Parke
Mar 26, 2003·Journal of Chemical Information and Computer Sciences·P MazzatortaG Gini
Jan 1, 2012·Computational and Structural Biotechnology Journal·Natalja Fjodorova, Marjana Novič
Mar 19, 2015·SAR and QSAR in Environmental Research·T M MartinM G Barron
Aug 26, 1998·Environmental and Molecular Mutagenesis·R BenigniM Cotta-Ramusino
Jan 1, 2008·Toxicology Mechanisms and Methods·Eugene DemchukChristopher T De Rosa
May 5, 2009·Journal of Environmental Science and Health. Part C, Environmental Carcinogenesis & Ecotoxicology Reviews·E BenfenatiC Yang
Aug 22, 2013·Journal of Chemical Information and Modeling·Todd M MartinMace G Barron
Mar 23, 2004·Journal of Chemical Information and Computer Sciences·Gilles KlopmanRoustem D Saiakhov

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