title: A computer automated study of the structure-mutagenicity relationships of non-fused-ring nitroarenes and related compounds.
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.
authors.affiliation: Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106.
authors.forename: G
authors.initials: G
authors.lastname: Klopman
authors.forename: A N
authors.initials: AN
authors.lastname: Kalos
authors.forename: H S
authors.initials: HS
authors.lastname: Rosenkranz
mesh_terms: D001555:Benzene Derivatives; D009153:Mutagens; D009574:Nitro Compounds; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D001555:Benzene Derivatives; D009153:Mutagens; D009574:Nitro Compounds