Quantitative structure-carcinogenic activity relationship of methyl, alkyl, cyclopentano, cyclohexano polycyclic aromatic hydrocarbons and cholanthrene series.

Abstract

By applying the di-region theory, in this paper, the quantitative structure-carcinogenic activity relationship of methyl, alkyl, cyclopentano, cyclohexano polycyclic aromatic hydrocarbons (PAH) and cholanthrene series totalling 187 alkyl-substituted PAH compounds is established reasonably and systematically for the first time. The consistent ratio between calculation and experiment is more than 95%. In the metabolic course of methyl PAH, which one is the so-called "ultimate carcinogen", the bay-region carbonium ion situated on the angular ring or methylene carbonium ion produced from the methyl group, is still in dispute at present. Now, the afore-mentioned disputable viewpoints have been successfully integrated by the di-region theory.