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.