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Carcinogenicities of Benzo[a]pyrene(BP) and its metabolites were investigated by PM3. The 4, 5, 5a, and 6 positions forming transbutadiene(TB) frame in BP have been proved to be carcinogenic region by LUMO. We have found that the carcinogenic region of BP-triol, ultimate cacinogen, is shifted from 4, 5, 5a, and 6 positions of precarcinogen to 10, 10a, 12c, and 12b ones. The appreximate charge transfer quantities turned out to have the largest value between HOMO of Guanine and LUMO of BP-triol corresponding to TB region on each other.
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