Implications of newly recognized relationships between mutagenicity, genotoxicity and carcinogenicity of molecules

The CASE structure-activity relational method was used to predict the mutagenicity, cytogenotoxicity, carcinogenicity, sensory irritation, male rat-specific alpha 2 mu-nephrotoxicity and maximum tolerated dose of a population of molecules (N greater than or equal to 1300). These chemicals were then sorted out by their predicted responses to specific tests and sub-populations of molecules with different prevalence with respect to described endpoints were constructed, i.e. 0-100% prevalences of mutagens, rodent carcinogens and SCE inducers. The predicted properties of these populations were analyzed and the overlap among tests was determined. The method also permits the determination of the dependence among assays and the level of false-positive and false-negative predictions.