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. |
Supplementary Notes |
Pub. in Jnl. of Mutation Research, v228, n1 p1-50 Jan 90. Sponsored by Health Effects Research Lab., Research Triangle Park, NC. |
NTIS Title Notes |
Journal article. |
Title Annotations |
Reprint: Structural Basis of the Mutagenicity of Chemicals in Salmonella Typhimurium: The Gene-Tox Data Base. |
Category Codes |
57Y; 57F |
NTIS Prices |
PC A04/MF A01 |
Primary Description |
600/10 |
Document Type |
NT |
Cataloging Source |
NTIS/MT |
Control Number |
024227980 |
Origin |
NTIS |
Type |
CAT |