[Application of quantum-chemical methods to prediction of the carcinogenicity of chemical substances].
A version of logical-combinatorial JSM type intelligent system was used to predict the presence and the degree of a carcinogenic effect. This version was based on combined description of chemical substances including both structural and numeric parameters. The new version allows for the fact that the toxicity and danger caused by chemical substances often depend on their biological activation in the organism. The authors substantiate classifying chemicals according to their carcinogenic activity, and illustrate the use of the system to predict the carcinogenicity of polycyclic aromatic hydrocarbons using a model of bioactivation via the formation of diolepoxides, and the carcinogenicity of halogenated alkanes using a model of bioactivation via oxidative dehalogenation. The paper defined the boundary level of an energetic parameter, the exceeding of which correlated with the inhibition of halogenated alkanes's metabolism and the absence of carcinogenic activity.
Zholdikova
Z I
ZI
Kharchevnikova
N V
NV
D015197:Carcinogenicity Tests; D002273:Carcinogens / Q000737:chemistry* / Q000633:toxicity*; D002621:Chemistry / Q000295:instrumentation*; D004787:Environmental Pollution / Q000706:statistics & numerical data*; D015386:Hazardous Substances / Q000633:toxicity*; D006801:Humans; D009152:Mutagenicity Tests; D009374:Neoplasms, Experimental / Q000209:etiology*; D018709:Statistics, Nonparametric
D002273:Carcinogens; D015386:Hazardous Substances