||Computer Automated Study of the Structure-Mutagenicity Relationships of Non-Fused-Ring Nitroarenes and Related Compounds.
Klopman, G. ;
Kalos, A. ;
Rosenkranz, H. S. ;
||Case Western Reserve Univ., Cleveland, OH.;Health Effects Research Lab., Research Triangle Park, NC.
Nitro compounds ;
Structural analysis ;
Aromatic polycyclic hydrocarbons ;
Probability theory ;
Computer applications ;
CASE(Computer Automated Structure Evaluation) ;
Mutagenicity tests ;
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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 non-mutagens on 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. (Copyright (c) 1987 by Hemisphere Publishing Company.)