Molecular electrostatic potentials: a new approach to the study of the metabolic and carcinogenic activities of hydrocarbons.

The electrostatic potentials of a group of aromatic hydrocarbons have been determined and have revealed that each molecule possesses several regions of negative potential, which would attract an approaching electrophile. These regions include all those portions of the molecules at which major amounts of metabolic products are found. While the K-regions of the hydrocarbons studied are invariably quite negative, the magnitudes of their potentials do not correlate with the molecules' carcinogenic potencies. The presence of other strong negative regions in addition to the K-region, especially in the more active molecules, suggests that some of these others may participate in the carcinogenic process. tof particular interest is the possibility that the significant negative potentials that have been found to be associated with many CH3 and CH2 groups may play such a role, Perhaps two or more negative regions are involved in hydrocarbon carcinogenesis.