Record Display for the EPA National Library Catalog


Main Title Comparative Molecular Field Analysis of Polyhalogenated Dibenzo-p-dioxins, Dibenzofurans, and Biphenyls.
Author Waller, C. L. ; McKinney, J. D. ;
CORP Author Health Effects Research Lab., Research Triangle Park, NC. Environmental Toxicology Div. ;North Carolina Univ. at Chapel Hill. School of Pharmacy.
Publisher cOct 92
Year Published 1992
Report Number EPA/600/J-94/334;
Stock Number PB94-202108
Additional Subjects Toxicity ; Chlorinated aromatic hydrocarbons ; Risk assessment ; Pharmacokinetics ; In vitro analysis ; Molecular structure ; Predictions ; Stereochemistry ; Aryl hydrocarbon receptors ; Enzymes ; Furans ; Dioxin ; Biphenyl ; Models ; Reprints ; QSAR(Quantitative Structure-Activity Relationship) ; Quantitative Structure-Activity Relationship ; PBPK(Physiologically-based pharmacokinetics) ; TCDD(2-3-7-8-Tetrachlorodibenzo-p-dioxin)
Library Call Number Additional Info Location Last
NTIS  PB94-202108 Some EPA libraries have a fiche copy filed under the call number shown. 07/26/2022
Collation 10p
Comparative molecular field analysis was performed on polyhalogenated dibenzo-p-dioxins, dibenzofurans, and biphenyls for Arly hydrocarbon (Ah) receptor binding and enzyme inducing activities determined by others using in vitro assays. Since various members of all three classes of compounds have been shown to produce qualitatively similar toxicities, a separate Comparative Molecular Field Analysis (CoMFA) was performed on each class of compounds and on combinations of the different classes for each bioactivity. For the Ah receptor binding, the CoMFA-derived Quantitative Structure-Activity Relationships (QSARs) for all three classes of compounds and combinations thereof showed strong cross-validated correlations indicating that they are highly predictive. For enzyme induction, the QSARs were highly predictive for the furans, partially successful for the dioxins, and clearly unpredictive for the biphenyls.