| Main Title |
QSARs for Predicting Biotic and Abiotic Reductive Transformation Rate Constants of Halogenated Hydrocarbons in Anoxic Sediment Systems. |
| Author |
Peijnenburg, W. J. G. M. ;
't Hart, M. J. ;
den Hollander, H. A. ;
van de Meent, D. ;
Verboom., H. H. ;
|
| CORP Author |
Environmental Research Lab., Athens, GA. Office of Research and Development. ;Rijksinstituut voor de Volksgezondheid en Milieuhygiene, Bilthoven (Netherlands). Lab. for Ecotoxicology, Environmental Chemistry and Drinking Water. |
| Publisher |
c1991 |
| Year Published |
1991 |
| Report Number |
EPA/600/J-92/145; |
| Stock Number |
PB92-166792 |
| Additional Subjects |
Structure activity relationships ;
Reaction kinetics ;
Water pollution ;
Halogen organic compounds ;
Molecular structure ;
Abiotic environment ;
Biorhythms ;
Sediment water interfaces ;
Reduction(Chemistry) ;
Physical properties ;
Environmental persistence ;
Bioaccumulation ;
Degradation ;
Reprints ;
Quantitative Structure-Activity Relationship ;
Chemical reaction mechanisms
|
| Holdings |
| Library |
Call Number |
Additional Info |
Location |
Last
Modified |
Checkout
Status |
| NTIS |
PB92-166792 |
Some EPA libraries have a fiche copy filed under the call number shown. |
|
07/26/2022 |
|
| Collation |
20p |
| Abstract |
Quantitative structure-activity relationships (QSARs) are developed relating biotic and abiotic pseudo-first-order disappearance rate constants of halogenated hydrocarbons in anoxic sediments to a number of readily available molecular descriptors. Based upon knowledge of the underlying reaction mechanisms, four descriptors were selected: carbon halogen bond strength, the summation of the Hammett (aromatics) and Taft (aliphatics) sigma constants and the inductive constants (aromatics) of the additional substituents, carbon-carbon bond dissociation energy (aliphatics), and steric factors of the additional substituents. Comparison of the abiotic and biotic QSARs clearly showed the close similarities between both processes. By correlating the rate constants for reduction of a number of halocarbons obtained in a number of distinct sediment samples to the organic carbon content of the samples, the QSARs were made operative for predicting rates of reduction of given halocarbons in given sediment-water systems. The correlations were enhanced by taking into account the fraction of the compounds sorbed to the solid phase. (Copyright (c) 1991 Elsevier Science Publishers B.V.) |
| Supplementary Notes |
Pub. in Science of the Total Environment 109/110, p283-300 Dec 91. See also PB91-164939, PB92-166800 and PB92-166818. Prepared in cooperation with Rijksinstituut voor de Volksgezondheid en Milieuhygiene, Bilthoven (Netherlands). Lab. for Ecotoxicology, Environmental Chemistry and Drinking Water. |
| NTIS Title Notes |
Journal article. |
| Title Annotations |
Reprint: QSARs for Predicting Biotic and Abiotic Reductive Transformation Rate Constants of Halogenated Hydrocarbons in Anoxic Sediment Systems. |
| Category Codes |
68D; 57B; 99F |
| NTIS Prices |
PC A03/MF A01 |
| Primary Description |
600/01 |
| Document Type |
NT |
| Cataloging Source |
NTIS/MT |
| Control Number |
216423494 |
| Origin |
NTIS |
| Type |
CAT |
