A test of the bay-region mechanism in carcinogenesis for monomethyl benz[a]anthracenes in a self-consistent-field molecular orbital theory.

The relative carcinogenic activity of the isomeric monomethyl derivatives of benz[a]anthracene has been studied on the basis of their bay-region reactivity, and the subsequent ease of carbonium ion formation, as obtained from a suitable 'self-consistent-field' molecular orbital theory for the mobile pi-electrons. The predicted order of carcinogenic activity of these molecules is compared with the available experimental data.