PREDICTING CHEMICAL MUTAGENICITY BY USING QUANTITATIVE STRUCTURE-ACTIVITY-RELATIONSHIPS

Molecular orbital calculations have been performed for several classes of chemicals that are mutagenic in the Ames test in Salmonella typhimurium. The results of these calculations, along with the hydrophobicity of the mutagens, allows construction of quantitative structure-activity relationships ( QSAR) for mutagenicity and prediction of mutagenicity over a very wide range of structure and activity. The QSARs also provide insight into the mechanisms responsible for the metabolic activation of these mutagens. QSARs for the action of nitro-polycyclic aromatic hydrocarbons, phenyl- and heteroaromatic triazenes, and aminoimidazoles such as IQ and MeIQ will be presented.