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(257) Binding of organic micropollutants to dissolved organic matter. Govers, Harrie1, Krop, Hildo1, Parsons, John1, van Noort, Paul2, 1 2 ABSTRACT- The interaction of organic contaminants with dissolved organic matter is an important factor in environmental transport and biological uptake processes. Although Kdoc is usually regarded as a partition coefficient, there are indications that the interaction should be more correctly regarded as an association process. Experimentally determined values of Kdoc often suffer from poor statistics and are dependent on experimental method and the source of the DOC used. A number of QSARs have been developed to predict Kdoc, often using the Kow of the contaminant as a descriptor. However, there are almost no descriptors available to quantify the properties of the DOC. We report the results of three dimensional molecular modelling of contaminant-DOC interactions. The results can be used to develop QSARs which take into account the structural properties of both contaminants and DOC. In a pilot study it was possible to calculate the temperature dependence of Kdoc using 3D Molecular Mechanics. Key words: sorption, contaminant-DOC interaction, Molecular Modelling |
