Prediction of aromatic amines mutagenicity from theoretical molecular descriptors

Abstract

In the present research the mutagenicity data (Ames tests TA98 and TA100) for various aromatic and heteroaromatic amines, a data set extensively studied by other quantitative structure–activity relationship (QSAR)-authors, have been modeled by a wide set of theoretical molecular descriptors using linear multivariate regression (MLR) and genetic algorithm–variable subset selection (GA–VSS). The models have been calculated on a subset of compounds selected by a D-optimal experimental design. Moreover, they have been validated by both internal and external validation procedures showing satisfactory predictive performance. The models proposed here can be useful in predicting data and setting a testing priority for those compounds for which experimental data are not available or are not yet synthesized.