QSARS for predicting reductive transformation rate constants of halogenated aromatic hydrocarbons in anoxic sediment systems
Quantitative structure-activity relationships (QSARs) are developed relating initial and final pseudo-first-order disappearance rate constants of 45 halogenated aromatic hydrocarbons in anoxic sediments to four readily available molecular descriptors: the carbon-halogen bond strength, the summation of the Hammett sigma constants of the additional substituents, the summation of the inductive constants of these substituents, and the steric factors of the additional substituents. Comparison of the 'initial' and 'final' QSARs suggests that the same agent is involved as the reductant in both processes. The rate constants for reduction of seven haloaromatics obtained in 10 different sediment samples are correlated with the organic carbon content of the samples. The correlations are enhanced by taking into account the fraction of the compounds sorbed to the solid phase. (Copyright (c) 1992 SETAC.)
- Research Organization:
- Environmental Research Lab., Athens, GA (United States). Office of Research and Development
- OSTI ID:
- 5324356
- Report Number(s):
- PB-92-166800/XAB; EPA-600/J-92/146
- Resource Relation:
- Other Information: Pub. in Environmental Toxicology and Chemistry 11, n3 p301-314 Mar 92. See PB91-164939, PB92-166818 and PB92-166792. Prepared in cooperation with Rijksinstituut voor de Volksgezondheid en Milieuhygiene, Bilthoven (Netherlands). Lab. for Ecotoxicology, Environmental Chemistry and Drinking Water
- Country of Publication:
- United States
- Language:
- English
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63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
HYDROCARBONS
BIODEGRADATION
STRUCTURE-ACTIVITY RELATIONSHIPS
ORGANIC HALOGEN COMPOUNDS
SEDIMENTS
CONTAMINATION
CHEMICAL BONDS
DEHALOGENATION
SEDIMENT-WATER INTERFACES
WATER POLLUTION
CHEMICAL REACTIONS
DECOMPOSITION
INTERFACES
ORGANIC COMPOUNDS
POLLUTION
540320* - Environment
Aquatic- Chemicals Monitoring & Transport- (1990-)
560300 - Chemicals Metabolism & Toxicology