| 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)
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| NTIS |
PB94-202108 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
| Collation |
10p |
| Abstract |
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. |
| Supplementary Notes |
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 |
Journal article. |
| Title Annotations |
Reprint: Comparative Molecular Field Analysis of Polyhalogenated Dibenzo-p-dioxins, Dibenzofurans, and Biphenyls. |
| Category Codes |
57Q; 57Y |
| NTIS Prices |
PC A02/MF A01 |
| Primary Description |
600/10 |
| Document Type |
NT |
| Cataloging Source |
NTIS/MT |
| Control Number |
427627614 |
| Origin |
NTIS |
| Type |
CAT |
