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Main Title Simplifying complex QSAR's in toxicity studies with multivariate statistics /
Author Niemi, Gerald J. ; Niemi, G. J. ; McKim, J. M.
Other Authors
Author Title of a Work
McKim, James M.
CORP Author Environmental Research Lab.-Duluth, MN.
Publisher U.S. Environmental Protection Agency, Environmental Research Laboratory-Duluth,
Year Published 1988
Report Number EPA/600/D-88/142
Stock Number PB88-233937
OCLC Number 755091553
Subjects Multivariate analysis ; Toxicity testing ; QSAR (Biochemistry)
Additional Subjects Toxicity ; Chemical compounds ; Multivariate analysis ; Multiple correlation ; Mathematical models ; Statistical analysis ; Toxic substances ; Structure activity relationships
Internet Access
Description Access URL
Library Call Number Additional Info Location Last
ELDD  EPA 600-D-88-142 CCTE/GLTED Library/Duluth,MN 05/30/2012
NTIS  PB88-233937 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation p. 11-19 : ill. ; 28 cm.
During the past several decades many quantitative structure-activity relationships (QSAR's) have been derived from relatively small data sets of chemicals in a homologous series and selected empirical observations. An alternative approach is to analyze large data sets consisting of heterogeneous groups of chemicals and to explore QSAR's among these chemicals for generalized patterns of chemical behavior. The use of exploratory multivariate statistical techniques for simplifying complex QSAR problems is demonstrated through the use of research data on biodegradation and mode of toxic action. In these examples, a large number of explanatory variables were examined to explore which variables might best explain whether a chemical biodegrades or whether a toxic response by an organism can be used to identify a mode of toxic action. In both cases, the procedures reduced the number of potential explanatory variables and generated hypotheses about biodegradation and mode of toxic action for future research without explicitly testing an existing hypothesis.
Caption title. Reprint of article published in the Proceedings of the Third International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology (QSAR 88), May 22-26, 1988, Knoxville, Tennessee. Includes bibliographical references (p. 18-19).