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Using QSAR to evaluate phenomenological models for sorption of organic compounds by soil
Mark L. Brusseau,
Mark L. Brusseau
Soil and Water Science Department and Hydrology and Water Resources Department, University of Arizona, 429 Shantz, Tucson, Arizona 85721
Search for more papers by this authorMark L. Brusseau,
Mark L. Brusseau
Soil and Water Science Department and Hydrology and Water Resources Department, University of Arizona, 429 Shantz, Tucson, Arizona 85721
Search for more papers by this authorAbstract
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 coefficients on the solute molecular descriptors were analyzed for three systems used as phe-nomenological models of sorption by soil (octanol, reversed-phase HPLC packing material [RPLC], polymer). 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.
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