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Prediction of the Bioconcentration Factor of PCBs in Fish Using the Molecular Connectivity Index and Fragment Constant Models

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Abstract:

Models based on molecular connectivity index (MCI) and fragment constant (FC) method were developed for prediction of the bioconcentration factor (BCF) for polychlorobiphenyls (PCBs) in fish. The mean residuals for the MCI and FC models were 0.195 and 0.223 log units, respectively. The two models were then compared in terms of their mean residuals. In addition to the chlorine atom substitution number, other important structural features exhibiting a significant influence on the BCFs of PCB congeners were discussed and incorporated to the models. These features include the degree of the ortho-substitution, the presence of chlorine pairs in the three- and five- positions, and the crowding of chlorine atoms on the phenyl ring.

Keywords: bioconcentration factor; fish; fragment constant; molecular connectivity index; polychlorobipheyl (PCB); quantitative structure property relationship

Document Type: Research Article

DOI: http://dx.doi.org/10.2175/106143005X41663

Publication date: January 1, 2005

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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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