Evaluation of estimation methods for organic carbon normalized sorption coefficients

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Abstract:

A critically evaluated set of 94 soil water partition coefficients normalized to soil organic carbon content (K oc) is presented for 11 classes of organic chemicals. This data set is used to develop and evaluate (K oc) estimation methods using three different descriptors. The three types of descriptors used in predicting (K oc) were octanol/water partition coefficient (K ow), molecular connectivity (m χ 1), and linear solvation energy relationships (LSERs). The best results were obtained estimating K oc from K ow, though a slight improvement in the correlation coefficient was obtained by using a two-parameter regression with K ow and the third order difference term from m χ 1. Molecular connectivity correlations seemed to be best suited for use with specific chemical classes. The LSER provided a better fit than m χ 1, but not as good as the correlation with K ow. The correlation to predict K oc from K ow was developed for 72 chemicals; log K oc = 0.903* log K ow + 0.094. This correlation accounts for 91% of the variability in the data for chemicals with log K ow ranging from 1.7 to 7.0. The expression to determine the 95% confidence interval on the estimated K oc is provided along with an example for two chemicals of different hydrophobicity showing the confidence interval of the retardation factor determined from the estimated K oc. The data showed that K oc is not likely to be applicable for chemicals with log K ow < 1.7. Finally, the K oc correlation developed using K ow as a descriptor was compared with three nonclass-specific correlations and two "commonly used" class-specific correlations to determine which methode(s) are most suitable.

Keywords: ADSORPTION; GROUNDWATER; KOC; LSER; MOLECULAR CONNECTIVITY; OCTANOL-WATER; PARTITION COEFFICIENT; QSAR; SORPTION

Document Type: Research Article

DOI: http://dx.doi.org/10.2175/106143097X125281

Publication date: March 1, 1997

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  • Water Environment Research® (WER®) publishes peer-reviewed research papers, research notes, state-of-the-art and critical reviews on original, fundamental and applied research in all scientific and technical areas related to water quality, pollution control, and management. An annual Literature Review provides a review of published books and articles on water quality topics from the previous year.

    Published as: Sewage Works Journal, 1928 - 1949; Sewage and Industrial Wastes, 1950 - 1959; Journal Water Pollution Control Federation, 1959 - Oct 1989; Research Journal Water Pollution Control Federation, Nov 1989 - 1991; Water Environment Research, 1992 - present.
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