QSARS for predicting reductive transformation rate constants of halogenated aromatic hydrocarbons in anoxic sediment systems

Technical Report · Wed Jan 01 04:00:00 EST 1992

OSTI ID:5324356

Peunenburg, W J.G.M.; 't Hart, M J; den Hollander, H A; van de Meent, D; Verboom, H H

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
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
540320* -- Environment
Aquatic-- Chemicals Monitoring & Transport-- (1990-)
560300 -- Chemicals Metabolism & Toxicology
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
BIODEGRADATION
CHEMICAL BONDS
CHEMICAL REACTIONS
CONTAMINATION
DECOMPOSITION
DEHALOGENATION
HYDROCARBONS
INTERFACES
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
POLLUTION
SEDIMENT-WATER INTERFACES
SEDIMENTS
STRUCTURE-ACTIVITY RELATIONSHIPS
WATER POLLUTION