This presentation provides an overview of the use of the solvation parameter model for characterizing the separation properties of chromatographic and liquid-liquid distribution systems from a knowledge of the contribution of intermolecular interactions to two-phase distributions. The same process used for chromatographic systems can be applied to study the fate, transport and distribution of compounds in environmental systems providing a bridge between the two processes. Although we have developed tools for screening chromatographic databases to find models that emulate environmental processes this has proven to be equivalent to searching for a needle in a haystack. An alternative, and more successful approach, has been to build models of the environmental process directly, allowing the prediction of properties for other compounds with known descriptor values. The central role chromatographic an liquid-liquid partition methods occupy in the experimental determination of the six descriptors used in the solvation parameter model will described and illustrated for recent studies of polycyclic aromatic compounds, plasticizers, and organosiloxanes of environmental interest [1, 2]. The general approach is shown to be suitable for devising conditions for analysis (sample preparation and chromatographic separations), and the prediction of environmental properties without additional experimental effort.
(1) C. F. Poole, T. C. Ariyasena and N. Lenca. Estimation of the Environmental Properties of Compounds from Chromatographic Measurements and the Solvation Parameter Model. J. Chromatogr. A 1317 (2013) 85-104. (2) T.C. Ariyasena and C. F. Poole. Determination of Descriptors for Polycyclic Aromatic Hydrocarbons and Related Compounds by Chromatographic Methods and Liquid-Liquid Partition in Totally Organic Biphasic Systems. J. Chromatogr. A 1361 (2014) 240-254.
Authors: Colin Poole - Wayne State University
Department of Chemistry, Wayne State University, Detroit, MI, USA
Fundamentals of retention mechanisms and the use of chromatographic methods to model environmental processes