Quantitative structure-activity relationship for the depuration rate constants of polychlorinated biphenyls in the freshwater mussel, Elliptio complanata

Abstract

Partial least squares (PLS) regression together with 16 theoretical molecular structural descriptors was successfully used to develop a quantitative structure-activity relationship (QSAR) model on the depuration rate constants (k _d) of polychlorinated biphenyls (PCBs) in freshwater mussel Elliptio complanata. The cross validated Q ² _cum and the correlation coefficient R for the model is 0.871 and 0.941, respectively. The achievement of satisfactory Q ² _cum and R values indicate significant high robustness and good predictive ability of the model. The model was tested as acceptable for prediction of logk _d (the log of the depuration rate constants) by validation set. The significant descriptors governing logk _d include polarizability (α), core core repulsion energy (CCR), molecular weight (M _w), total energy (TE), and electronic energy (EE). The key descriptors in the model reflect that van der Waals interactions play a dominant role in the depuration of PCBs. The depuration of PCBs in Elliptio complanata may be mainly attributed to the biota-water phase partitioning processes.

Keywords:

• Quantitative structure-activity relationship (QSAR)
• depuration
• PCBs
• Parameterized Model number 3 (PM3)
• Elliptio complanata

Acknowledgments

The research was financially supported by Major State Basic Research Development Program (2006CB403303), National Natural Science Foundation of China (20647003) and Program for New Century Excellent Talents in University.