Sorption: Equilibrium partitioning and QSAR development using molecular predictors
- Louisiana State Univ., Baton Rouge, LA (United States)
Sorption of chemical contaminants to sediments and soils has long been a subject of intensive investigation and QSAR development. Progressing the development of organic carbon-normalized, equilibrium partition constants (Koc) have greatly advanced the prediction of environmental fate. Integration of observed experimental results with thermodynamic modeling of compound behavior, based upon concepts of phase activities and fugacity have placed these QSARs on a firm theoretical base. An increasing spectrum of compound properties such as solubility, chemical activity, molecular surface area and other molecular topological indices have been evaluated for their utility as predictors of sorption properties. Questions concerning the effects of nonequilibrium states, hysteresis or irreversibility in desorption kinetics and equilibria, and particle-concentrations effects upon equilibrium constants as they affect fate predictions remain areas of contemporary investigation. These phenomena are considered and reviewed. The effects of modifying factors such as the effects of salinity or the presence of co-solvents may alter predicted fate of a compound. Competitive sorption with mobile microparticulate or colloidal phases may also impact OSAR predictions. Research on the role of both inorganic and organic-rich colloidal phases as a modifying influence on soil/sediment equilibrium partitioning theory is summarized.
- OSTI ID:
- 49562
- Report Number(s):
- CONF-9410273-; TRN: IM9523%%385
- Resource Relation:
- Conference: 15. annual meeting of the Society of Environmental Toxicology and Chemistry (SETAC), Denver, CO (United States), 30 Oct - 3 Nov 1994; Other Information: PBD: 1994; Related Information: Is Part Of Society of Environmental Toxicology and Chemistry 15th annual meeting: Abstract book. Ecological risk: Science, policy, law, and perception; PB: 286 p.
- Country of Publication:
- United States
- Language:
- English
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