Topological descriptors based quantitative structure activity relationship study of aromatic amines

Abstract

QSAR study of 29 aniline derivatives whose carcinogenic activities are reported in terms of log P has been made. QSAR models have been developed with the help of descriptors,connectivity index,valence connectivity index,shape index,molecularweight,accessibility surface area andmolar refractivity. Thirty-eight models have been found to have high degree of predictive power with regression coefficient above 0.9 and 12models above 0.9597. The combination of descriptors providing the best model is log P,valence connectivity index,shape index and molecular weight.