title: Evaluation of the TOPKAT system for predicting the carcinogenicity of chemicals.
abstract: The TOPKAT computer-based system for predicting chemical carcinogens was evaluated by determining its ability to predict the carcinogenicity of chemicals tested by the National Toxicology Program. TOPKAT was not effective in identifying potential rodent carcinogens and noncarcinogens in the data set analyzed. The chemicals in the TOPKAT database of known carcinogens and noncarcinogens that the software identifies as most "similar" to unknown chemicals are illustrated using six examples. These "similar" chemicals generally bear no apparent relationship to the chemical of interest with regard to metabolism or potential mechanism of carcinogenicity. Environ. Mol. Mutagen. 37:55-69, 2001 Published 2001 Wiley-Liss, Inc.
authors.affiliation: Genetic Toxicology Branch (HFS-236), Food and Drug Administration, 200 C Street SW, Washington, DC 20204, USA. mprival@cfsan.fda.gov
authors.forename: M J
authors.initials: MJ
authors.lastname: Prival
mesh_terms: D000818:Animals; D001555:Benzene Derivatives / Q000633:toxicity; D015197:Carcinogenicity Tests / Q000379:methods / Q000592:standards*; D002273:Carcinogens / Q000633:toxicity*; D002737:Chloroprene / Q000633:toxicity; D004791:Enzyme Inhibitors / Q000633:toxicity; D005260:Female; D005466:Fluorocarbons / Q000633:toxicity; D006873:Hydroquinones / Q000633:toxicity; D008297:Male; D008697:Methane / Q000031:analogs & derivatives / Q000633:toxicity; D051379:Mice; D015394:Molecular Structure; D009374:Neoplasms, Experimental / Q000139:chemically induced*; D009595:Nitroparaffins / Q000633:toxicity; D020113:Phenolphthalein / Q000633:toxicity; D011237:Predictive Value of Tests; D051381:Rats; D012737:Sex Factors; D013045:Species Specificity
chemical_list: D001555:Benzene Derivatives; D002273:Carcinogens; D004791:Enzyme Inhibitors; D005466:Fluorocarbons; D006873:Hydroquinones; D009595:Nitroparaffins; D002737:Chloroprene; D020113:Phenolphthalein; C018855:2-tert-butylhydroquinone; C004912:ethylbenzene; C015531:tetrafluoroethylene; D008697:Methane; C008640:nitromethane