Quantitative structure-activity relationship modeling of polycyclic aromatic hydrocarbon mutagenicity by classification methods based on holistic theoretical molecular descriptors

Ecotoxicology and Environmental Safety
Paola GramaticaAldo Taticchi

Abstract

Various polycyclic aromatic hydrocarbons (PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A homogeneous set of mutagenicity data (TA98 and TA100,+S9) for 32 benzocyclopentaphenanthrenes/chrysenes was modeled by the quantitative structure-activity relationship classification methods k-nearest neighbor and classification and regression tree, using theoretical holistic molecular descriptors. Genetic algorithm provided the selection of the best subset of variables for modeling mutagenicity. The models were validated by leave-one-out and leave-50%-out approaches and have good performance, with sensitivity and specificity ranges of 90-100%. Mutagenicity assessment for these PAHs requires only a few theoretical descriptors of their molecular structure.

Citations

Mar 4, 2008·SAR and QSAR in Environmental Research·E PapaP Gramatica
Jul 16, 2011·Artificial Intelligence in Medicine·Chun-Ling Chuang
Jan 1, 2014·Journal of Molecular Graphics & Modelling·Karen L LangEduardo B de Melo
Aug 23, 2019·Molecular Informatics·Ester PapaNicola Chirico

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