OLS : Record


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
Subjects Carcinogenicity tests; Aromatic polycyclic hydrocarbons; Structure-activity relationship; Information systems; Computer systems software; Molecular structure; Reprints; CASE
Library   Call Number Additional Info Location Date Modified
NTIS PB91-171744 Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy. NTIS 09/04/1991
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
Control Number 114324785
Cataloging Source NTIS/MT
Origin NTIS
Type CAT