| Abstract
| - Using a database of 440 molecules, we develop a set ofeffective solvent descriptors that characterize the organiccarbon component of soil and thereby allow quantummechanical SM5 universal solvation models to be appliedto partitioning of solutes between soil and air. Combiningthis set of effective solvent descriptors with solute atomicsurface tension parameters already developed for water/air and organic solvent/air partitioning allows one to predictthe partitioning of any solutes composed of H, C, N, O,F, P, S, Cl, Br, and I between soil and water. We also presentlinear correlations of soil/water partitioning with 1-octanol/water partition coefficients using the same database.The quantum mechanical calculations have the advantagesthat they require no experimental input and should berobust for a wide range of solute functionality. The quantitativeeffective solvent descriptors can be used for a betterunderstanding (than with previously available models) ofthe sources of different partitioning phenomena in caseswhere the results exhibit significant fragment interactions.We anticipate that the model will be useful for understandingthe partitioning of organic chemicals in the environmentbetween water and soil or, more generally, between waterand soil or sediments (geosorbents).
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