||Comparative Molecular Field Analysis of Polyhalogenated Dibenzo-p-dioxins, Dibenzofurans, and Biphenyls.
Waller, C. L. ;
McKinney, J. D. ;
||Health Effects Research Lab., Research Triangle Park, NC. Environmental Toxicology Div. ;North Carolina Univ. at Chapel Hill. School of Pharmacy.
Chlorinated aromatic hydrocarbons ;
Risk assessment ;
In vitro analysis ;
Molecular structure ;
Aryl hydrocarbon receptors ;
QSAR(Quantitative Structure-Activity Relationship) ;
Quantitative Structure-Activity Relationship ;
PBPK(Physiologically-based pharmacokinetics) ;
||Most EPA libraries have a fiche copy filed under the call number shown. Check with individual libraries about paper copy.
||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.
||Pub. in Jnl. of Medicinal Chemistry 35, n20 p3660-3666, 2 Oct 92. Prepared in cooperation with North Carolina Univ. at Chapel Hill. School of Pharmacy.
|NTIS Title Notes
||Reprint: Comparative Molecular Field Analysis of Polyhalogenated Dibenzo-p-dioxins, Dibenzofurans, and Biphenyls.
||PC A02/MF A01