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A Comparison of the Fragment Constant and Molecular Connectivity Indices Models for Normalized Sorption Coefficient Estimation

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Abstract:

Fragment constant and molecular connectivity indices models were developed based on the measured normalized sorption coefficient values of 592 chemicals. The two models were compared for precision in terms of their adjusted coefficients of determination and their mean residuals. Model robustness was evaluated and compared using jackknifed mean residuals derived from class-by-class deletion. Results indicated that a relatively greater precision could be achieved using the fragment constant approach compared with the molecular connectivity indices model. The adjusted coefficients of determination of the two models were 0.965 and 0.765 and the mean residuals were 0.366 and 0.440, respectively. Although there were a relatively small number of independent variables involved, the robustness of the molecular connectivity indices model was greater than that of the fragment constant method as far as extrapolation among chemical classes is concerned.

Keywords: FRAGMENT CONSTANT MODEL; MOLECULAR CONNECTIVITY INDICES MODEL; NORMALIZED SORPTION COEFFICIENT; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP

Document Type: Research Article

DOI: http://dx.doi.org/10.2175/106143001X139326

Publication date: May 1, 2001

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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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