Main Title |
CASE-SAR Analysis of Polycyclic Aromatic Hydrocarbon Carcinogenicity. |
Author |
Richard, A. M. ;
Woo, Y. ;
|
CORP Author |
Health Effects Research Lab., Research Triangle Park, NC. Carcinogenesis and Metabolism Branch. ;Environmental Protection Agency, Washington, DC. |
Publisher |
c1990 |
Year Published |
1990 |
Report Number |
EPA/600/J-90/419; |
Stock Number |
PB91-171744 |
Additional Subjects |
Carcinogenicity tests ;
Aromatic polycyclic hydrocarbons ;
Structure-activity relationship ;
Information systems ;
Computer systems software ;
Molecular structure ;
Reprints ;
CASE
|
Holdings |
Library |
Call Number |
Additional Info |
Location |
Last Modified |
Checkout Status |
NTIS |
PB91-171744 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
Collation |
21p |
Abstract |
A CASE SAR analysis was performed on a selected database of PAH's to investigate the possible use of the CASE method as an aid for preliminary assessment of carcinogenic potential of untested environmental PAH's. A data set consisting of 78 PAH's and their experimental carcinogenicities was used to 'train' the CASE fragment. These fragments predicted the activities of 94% of the 'training' set correctly. Using these fragments, the potential activities of a database of 106, mostly untested PAH's were predicted and compared to 'expert judgement' predictions in order to evaluate the extent of concordance between these two methods. Initial poor agreement (64%) was attributed to inadequate CASE knowledge of 2- and 3-ring PAH subclasses; when these subclasses were excluded, the concordance improved to 90%. The prediction accuracy of 75%, despite the structural diversity of the data set, provided independent evidence of the utility of the present CASE results. A close examination of the CASE incorrect predictions was conducted to delineate inadequacies of these CASE results in order to provide cautionary guidance for future application of the method. Finally, the present results were compared to the results of a previous CASE analysis based on a more limited PAH data set, and were found to be of greater general utility. |
Supplementary Notes |
Pub. in Jnl. of Mutation Research, v242 n4 p285-303 Dec 90. Prepared in cooperation with Environmental Protection Agency, Washington, DC. |
NTIS Title Notes |
Journal article. |
Title Annotations |
Reprint: CASE-SAR Analysis of Polycyclic Aromatic Hydrocarbon Carcinogenicity. |
Category Codes |
57Y; 68G |
NTIS Prices |
PC A03/MF A01 |
Primary Description |
600/10 |
Document Type |
NT |
Cataloging Source |
NTIS/MT |
Control Number |
114324785 |
Origin |
NTIS |
Type |
CAT |