A computer automated study of the structure-mutagenicity relationships of non-fused-ring nitroarenes and related compounds.

A quantitative structure-activity analysis of the mutagenicity of non-fused-ring nitroaromatic compounds is reported. The analysis is performed on the basis of substructural fragment descriptors according to a recently developed methodology acronymed CASE (computer automated structure evaluation). The compounds of the data base were reclassified as mutagens or nonmutagens n the basis of probabilistic considerations. The mutagenic potencies of these agents were calculated through a multivariate regression analysis using fragments as descriptors. A good correlation with experimental values is obtained.