A quantum chemical study was carried out to find relationships between the carcinogenic potency, quantified by the Iball and Berenblum indices, and the electronic structure of a group of substituted benz[a]anthracene derivatives. The electronic structure was calculated within Density Functional Theory at the mPW1PW91/LanL2DZ level with full geometry optimization. We obtained statistically significant relationships for both indices. The most important local atomic reactivity index appearing in both equations corresponds to the hardness of a carbon atom not bearing hydrogen. This result is important because some theories about carcinogenicity (K-L regions theory and bay-region theory) do not include this atom.
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