Prediction of the carcinogenicity of a second group of organic chemicals undergoing carcinogenicity testing.

Twenty-four organic compounds currently undergoing testing within cancer bioassays under the aegis of the U.S. National Toxicology Program (NTP) were submitted to the computer automated structure evaluation (CASE) and multiple computer automated structure evaluation (MULTICASE) system for predictions of activity. Individual predictions resulting from the NTP combined rodent, NTP mouse, Carcinogenic Potency Database (CPDB) combined rodent, and CPDB mouse databases were combined using Bayes' theorem to yield an overall probability of rodent carcinogenicity. Based upon an arbitrary probability cut-off of 0.50, nine compounds were predicted to be rodent carcinogens. The predicted carcinogens are chloroprene, 1-chloro-2-propanol, codeine, emodin, furfuryl alcohol, isobutyraldehyde, primaclone, sodium xylenesulfonate, and t-butylhydroquinone.

[1]  H. Rosenkranz,et al.  A study of the structural basis of the carcinogenicity of tamoxifen, toremifene and their metabolites. , 1996, Mutation research.

[2]  M. Pike,et al.  A carcinogenic potency database of the standardized results of animal bioassays , 1984, Environmental health perspectives.

[3]  H S Rosenkranz,et al.  Structural basis of carcinogenicity in rodents of genotoxicants and non-genotoxicants. , 1990, Mutation research.

[4]  B. Ames,et al.  Chronological supplement to the Carcinogenic Potency Database: standardized results of animal bioassays published through December 1982. , 1986, Environmental health perspectives.

[5]  B. Ames,et al.  The fifth plot of the Carcinogenic Potency Database: results of animal bioassays published in the general literature through 1988 and by the National Toxicology Program through 1989. , 1993, Environmental health perspectives.

[6]  G. Klopman.  Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules , 1985 .

[7]  G. Klopman.  MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program , 1992 .

[8]  J. Ashby,et al.  Prediction of Salmonella mutagenicity. , 1996, Mutagenesis.

[9]  B. Ames,et al.  Third chronological supplement to the carcinogenic potency database: standardized results of animal bioassays published through December 1986 and by the National Toxicology Program through June 1987. , 1987, Environmental health perspectives.

[10]  H S Rosenkranz,et al.  The carcinogenicity prediction and battery selection (CPBS) method: a Bayesian approach. , 1985, Mutation research.

[11]  R. Tennant,et al.  Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP. , 1991, Mutation research.

[12]  Julia Pet-Edwards,et al.  Risk assessment and decision making using test results : the carcinogenicity prediction and battery selection approach , 1989 .

[13]  B. Ames,et al.  Second chronological supplement to the Carcinogenic Potency Database: standardized results of animal bioassays published through December 1984 and by the National Toxicology Program through May 1986. , 1987, Environmental health perspectives.