Mutagenicity of aromatic and heteroaromatic amines and related compounds: A QSAR investigation

Quantitative structure-activity relationships (QSARs) are developed that correlate the observed mutagenic activity of 181 aromatic amine derivatives with a variety of molecular descriptors calculated using quantum-chemical semiempirical methodology. Conventional multiple linear regression techniques using five descriptors give a relationship that accounts for approximately 66% of the observed variation in the relative mutagenic behavior of these compounds; increasing the number of descriptors does not significantly improve the correlation equations. Approaches using artificial neural networks, in conjunction with fuzzy logic, can account for more than 90% of this variation using 10 descriptors.