Researches on chemical carcinogens and mechanism of chemical carcinogenesis. Di-region theory--a quantitative molecular orbital model of carcinogenic activity for polycyclic aromatic hydrocarbons.


In this paper, we prove by perturbational molecular orbital (PMO) theory that with polycyclic aromatic hydrocarbons (PAH) there exist two regions having electrophilic activity, which are the necessary and sufficient condition for its carcinogenic activity. We are the first to obtain a quantitative equation for the carcinogenic activity of PAH, using the… (More)