US EPA

675402 

Journal Article 

New structural concepts for predicting carcinogenicity in rodents: An artificial intelligence approach 

Rosenkranz, HS; Klopman, G 

1990 

1 

Teratogenesis, Carcinogenesis, and Mutagenesis
ISSN: 0270-3211
EISSN: 1520-6866 

10 

2 

73-88 

English 

10.1002/tcm.1770100204 

BIOSIS COPYRIGHT: BIOL ABS. The Computer Automated Structure Evaluation (CASE) method for studying structure-activity relationships has been applied to a data base of rodent carcinogens. It has been demonstrated that CASE is able to identify determinants embedded in the molecular structure which, with a high probability, predict rodent carcinogenicity. CASE has also identified determinants associated with the activity of non-genotoxic carcinogens, thereby suggesting that there is a structural commonality in the activity of these molecules. The present study reveals that there are ''universal'' as well as species-specific structural determinants of carcinogenicity. CASE was able to predict the carcinogenicity in rodents of certain endogenous pesticides in edible plants. 

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