Using QSAR to evaluate phenomenological models for sorption of organic compounds by soil

Journal Article · Fri Oct 01 04:00:00 EDT 1993 · Environmental Toxicology and Chemistry; (United States)

DOI:https://doi.org/10.1002/etc.5620121010· OSTI ID:5819434

Brusseau, M L ^[1]

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1. Univ. of Arizona, Tucson, AZ (United States). Soil and Water Science Dept. and Hydrology and Water Resources Dept.

The functional dependencies of equilibrium and nonequilibrium sorption parameters on solute molecular descriptors were analyzed for 29 organic compounds and two soils. Similar correlation patterns were obtained with all three evaluated size/shape descriptors (molecular surface area, van der Waals volume, molecular connectivity). The functional dependencies of equilibrium distribution of coefficients on the solute molecular descriptors were analyzed for three systems used as phenomenological models of sorption by soil. The correlation patterns exhibited by the three models were compared to those reported for the soil systems. The correlation patterns exhibited by the soil data were similar to the patterns exhibited by the polymer systems and dissimilar to those exhibited by the octanol and RPLC systems. In addition, the correlation pattern between the sorption rate coefficient and molecular connectivity was similar to that between polymer-diffusion coefficients and molecular connectivity. Hence, it appears that the polymer analog may be the most appropriate of the three models for representing both equilibrium and nonequilibrium sorption by soil. Based on these results, the polymer analog is suggested as the phenomenological model of choice for investigating and evaluating the sorption dynamics of low-polarity organic compounds in soil systems.

• OSTI ID: 5819434
• Journal Information: Environmental Toxicology and Chemistry; (United States), Journal Name: Environmental Toxicology and Chemistry; (United States) Vol. 12:10; ISSN ETOCDK; ISSN 0730-7268
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
540220* -- Environment
Terrestrial-- Chemicals Monitoring & Transport-- (1990-)
CONTAMINATION
MATHEMATICAL MODELS
ORGANIC COMPOUNDS
SOILS
SORPTION
STRUCTURE-ACTIVITY RELATIONSHIPS