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Quantitative structure-activity relationship (QSAR) applications in chemical carcinogenesis. III. QSAR analysis of
Abstract:
Quantitative structure-activity relationships (QSAR) were formulated for a series of 22 phenolic inhibitors of carcinogenesis, taking into account: a) the inhibition of forestomach tumor induction in benzo(a)pyrene fed mice, as biological parameter and b) minimal topological differences (MTD), lipophilicities, quantum mechanic indices (epsilon LE, epsilon HO, and delta E1) and Hammett constants, as structural and physicochemical ones. Significant multilinear regression equations were found for a set of 22 compounds, two 2,6-di-tert-butyl derivatives (4 and 22) diverting from the general correlations. The obtained correlations support the conclusion that the antioxidizing potential is not directly responsible (in a rate determining step) for the inhibitory properties of the investigated phenols.