[Dependence of carcinogenic properties of benzene derivatives on structure of their substituents adjusted for biotransformation].

An oxenoid model of the effect of cytochrome P450 and quantum chemical calculations were used to study a relationship of the carcinogenic activity of the benzene derivatives C6H5-X and C6H4-XY to the nature of the substituents X and Y For mono- and disubstituted benzenes, the methods based on the neglect of diatomic differential overlap was used to calculate the minimal values of AE for this compound, which is the minimum difference in the complete energies of the arenoxide intermediate OC6-H5-X or OC6H4-XY with one tetraedrically coordinated carbon atom in the benzene ring in reference to the initiar molecule of substituted benzene. The boundary value of the parameter deltaE min' which separated cancerogenic compounds from noncancerogenous ones was determined. A classification for nitrosubstituted benzenes was clarified using the parameter characterizing bioactivation via nitro group reduction to form phenylhydroxylamines and then nitrenic ions.