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Main Title Analysis and trial application of correlation methodologies for predicting toxicity of organic chemicals /
Author Craig, Paul N. ; Waite., John H.
Other Authors
Author Title of a Work
Waite, J. H.
CORP Author Franklin Inst. Research Labs., Philadelphia, Pa. Science Information Services Dept.;Environmental Protection Agency, Washington, D.C. Office of Toxic Substances.
Publisher Franklin Institute Research Laboratories,
Year Published 1976
Report Number EPA-560/1-76-006; 68-01-2657; FIRL-F-C3947; EPA-68-01-2657
Stock Number PB-258 119
OCLC Number 12766653
Subjects Organic compounds--Toxicology
Additional Subjects Chemical compounds ; Toxicity ; Physicochemical properties ; Chemical properties ; Molecular structure ; Regression analysis ; Pattern recognition ; Correlation techniques ; Discriminate analysis ; Statistical analysis ; Rats ; Bioassay ; Predictions ; Toxic substances
Internet Access
Description Access URL
Library Call Number Additional Info Location Last
EJED  EPA-560/1-76-006 OCSPP Chemical Library/Washington,DC 07/30/1999
EKBD  EPA-560/1-76-006 Research Triangle Park Library/RTP, NC 07/25/2003
ELBD ARCHIVE EPA 560-1-76-006 Received from HQ AWBERC Library/Cincinnati,OH 10/04/2023
ESAD  EPA 560-1-76-006 Region 10 Library/Seattle,WA 03/23/2010
NTIS  PB-258 119 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 1 v. (various pagings) : ill. ; 28 cm.
An index to the literature on structure-activity correlation methods was prepared and is available through NTIS (PB-240 658). A study of each of the major methods was made to determine requirements for application to toxicity data. Simultaneously a study was made of available toxicity data and of physical-chemical properties shown to be useful in correlation studies. These evaluations suggested that the structural fragments contained in chemical structures should be considered in structure-activity relationship studies as well as the n-octanol partition coefficients. A prototype toxicity data base was selected from the 1974 Toxic Substances list for 687 compounds for which oral LD50 values were reported in the rat or mouse. The use of discriminant and multiple regression analyses following preliminary clustering gave useful results, but a new extension of the method called 'substructural analysis' was used to predict the LD50 values in the rat. This method can readily be adapted to computer operation, and is recommended for extension to other sets of toxicity data.
"May 1976." "Contract no. 68-01-2657."