Record Display for the EPA National Library Catalog

RECORD NUMBER: 159 OF 265

Main Title Structural Basis of the Mutagenicity of Chemicals in Salmonella Typhimurium: The Gene-Tox Data Base.
Author Klopman, G. ; Frierson, M. R. ; Rosenkranz, H. S. ;
CORP Author Case Western Reserve Univ., Cleveland, OH.;Health Effects Research Lab., Research Triangle Park, NC.
Publisher c1990
Year Published 1990
Report Number EPA-R-812264; EPA/600/J-90/084;
Stock Number PB90-245424
Additional Subjects Salmonella typhimurium ; Toxicity ; Tables(Data) ; Molecular structure ; Reprints ; Mutagenicity tests ; Toxic substances ; Gene-Tox data base ; CASE computer program ; Carcinogenicity tests ; Structure-activity relationship
Holdings
Library Call Number Additional Info Location Last
Modified		 Checkout
Status
NTIS  PB90-245424 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 52p
Abstract
The CASE structure-activity methodology has been applied to a Gene-Tox derived Salmonella mutagenicity data base consisting of 808 chemicals. Based upon qualitative structural features, CASE identified 29 activating and 3 inactivating structural determinants which correctly predicted the probability of carcinogenicity of 93.7% of the known mutagens and non-mutagens in the data base (sensitivity = 0.998, and specificity = 0.696). Additionally, based upon a quantitative structure activity analysis, CASE's performance was even better, leading to a sensitivity of 0.981 and a specificity of 1.000. Using the structural determinants identified in the data base, CASE gave excellent predictions of the mutagenicity of chemicals not included in the data base. The identified biophores and biophobes can also be used to investigate the structural basis of the mutagenicity of various chemical classes.