Quantitative structure-carcinogenic activity relationship of methyl, alkyl, cyclopentano, cyclohexano polycyclic aromatic hydrocarbons and cholanthrene series.
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.
D000818:Animals; D002273:Carcinogens; D055598:Chemical Phenomena; D002621:Chemistry; D051379:Mice; D011083:Polycyclic Compounds / Q000633:toxicity*; D013329:Structure-Activity Relationship
D002273:Carcinogens; D011083:Polycyclic Compounds