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A computer automated study of the structure-mutagenicity relationships of non-fused-ring nitroarenes and related
G Klopman1, A N Kalos, H S Rosenkranz
1Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106.
Molecular Toxicology
|January 1, 1987
Abstract:
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.