QSARS for predicting biotic and abiotic reductive transformation rate constants of halogenated hydrocarbons in anoxic sediment systems

Technical Report · Tue Jan 01 04:00:00 EST 1991

OSTI ID:5267457

Peijnenburg, 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 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.)

• Research Organization: Environmental Research Lab., Athens, GA (United States). Office of Research and Development
• OSTI ID: 5267457
• Report Number(s): PB-92-166792/XAB; EPA--600/J-92/145
• 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 REACTIONS
CHEMISTRY
CONTAMINATION
DECOMPOSITION
HYDROCARBONS
INTERFACES
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
PHYSICAL PROPERTIES
POLLUTION
SEDIMENT-WATER INTERFACES
SEDIMENTS
STRUCTURE-ACTIVITY RELATIONSHIPS
WATER CHEMISTRY
WATER POLLUTION