Identifying carcinogenic activity of methylated and non-methylated polycyclic aromatic hydrocarbons (PAHs) through electronic and topological indices

Polycyclic aromatic hydrocarbons (PAHs) are a class of planar molecules, ab undant in urban environment, which can induce chemical carcinogenesis. Thei r carcinogenic power varies in a large range, from very strong carcinogens to inactive ones. In a previous study, we proposed a methodology to identif y the PAHs carcinogenic activity exploring electronic and topological indic es. In the present work, we show that it is possible to simplify that metho dology and expand its applicability to include methylated PAHs compounds. U sing very simple rules, we can predict their carcinogenic activity with hig h accuracy (approximate to 89%).