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Modeling the depuration rates of polychlorinated biphenyls in two mussel species with theoretical molecular descriptors

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Abstract

Using theoretical molecular descriptors as well as partial least squares (PLS) regression, two quantitative structure-activity relationship (QSAR) models were developed for depuration rate constants (k d) of polychlorinated biphenyls (PCBs) in two species of mussels, Perna viridis and Dreissena polymorpha. The cross-validated Q 2cum (an indicator of fitting of goodness) values for the two models are 0.501 and 0.756, and the standard deviation (SD) is 0.084 and 0.076, respectively. The achievement of satisfactory Q 2cum and low SD values indicates good predictive ability and precision of the two models. The significant descriptors governing lgk d include polarizability (α), molecular volume (M V), molecular weight (M w), molecular surface area (S), and total energy (TE). The key descriptors in the models reflect that van der Waals interactions play a dominant role in the depuration of PCBs. The depuration of PCBs in the two mussel species may be mainly attributed to the biota-water phase partitioning processes.

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Authors and Affiliations

  1. State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing, 100875, China

    MingZhu Xu, XinHui Liu, Liang Wang, Dan Wu, Tao Sun, ZhiFeng Yang & BaoShan Cui

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  1. MingZhu Xu
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  2. XinHui Liu
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  3. Liang Wang
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  4. Dan Wu
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  5. Tao Sun
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  6. ZhiFeng Yang
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  7. BaoShan Cui
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Correspondence to XinHui Liu.

Additional information

Supported by the Major State Basic Research Development Program (973) of China (Grant No. 2006403303), the National Natural Science Foundation of China (Grant No. 20647003), and the Program for New Century Excellent Talents in University

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Xu, M., Liu, X., Wang, L. et al. Modeling the depuration rates of polychlorinated biphenyls in two mussel species with theoretical molecular descriptors. Sci. China Ser. B-Chem. 52, 1281–1286 (2009). https://doi.org/10.1007/s11426-009-0042-y

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  • DOI: https://doi.org/10.1007/s11426-009-0042-y

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