Identifying carcinogenic activity of methylated polycyclic aromatic hydrocarbons (PAHs)

Polycyclic aromatic hydrocarbons (PAHs) are a class of planar molecules that can induce chemical carcinogenesis. Their carcinogenic power vary in a large range, from the very strong carcinogens to the inactive ones. Recently a new methodology was proposed (using the topological simple Huckel theory) to group and identify PAHs carcinogenic activity in terms of very simple rules based on the concept of electronic local density of states over specific molecular regions. In the present work we have extended this study to include methylated compounds. Our results show that the previous methodology can also be simplified and successfully used to predict the carcinogenic activity of methylated PAHs. (C) 1999 Elsevier Science B.V. All rights reserved.