QSAR FOR CARCINOGENICITY IN METHYL BENZ[a]ANTHRACENES AND BENZ[c]ACRIDINES USING π-ELECTRONIC DATA IN A SELF-CONSISTENT FIELD MO THEORY

Quantitative structure-activity relationships were obtained for series of methyl benz[a]anthracene and benz[c]acridine molecules. Regression analysis was done on π-electronic indices associated with specified molecular regions of importance named “bay” (Q AB ),“K” (Q K ), “L”(QL), N-heteroatomic position (QN) and superdelocalizability index (SK associated with K-region) of these molecules to correlate with reported experimental carcinogenicity indices. The electronic indices calculated earlier for methyl benz[c]acridines by a self-consistent field molecular orbital theory named ‘two-parameter omega-technique’ are reported from unpublished data. ‘Two-parameter omega-technique’ used successfully for methyl derivatives earlier, was modified to incorporate the N-heteroatom present in benzacridines. Reported log (carcinogenicity indices) for a series of 14 methylbenz[a]anthracenes are found to be positively correlated with Q AB having correlation coefficient (R = 0.65) which is increased to 0.82 by combining t...