Using electrotopological state indices to model the depuration rates ofpolychlorinated biphenyls in mussels of Elliptio complanata
Lei Wang , Xinhui Liu , Zhengjun Shan , Lili Shi
DOI:
Received October 08, 2009,Revised July 06, 2010, Accepted , Available online
Volume 22,2010,Pages 1544-1550
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A quantitative structure-activity relationship (QSAR) model on depuration rate constants (kd) of polychlorinated biphenyls (PCBs)
in freshwater mussel Elliptio complanata was successfully constructed using electrotopological state indices (ESI) and partial least
squares (PLS) regression. The cross validated Q2
cum and the correlation coe cient R for the model were determined to be 0.845 and
0.954, respectively. The satisfactory Q2
cum and R values indicated significantly high robustness and good predictive ability for the model.
The model was tested and found acceptable for the prediction of logkd (the logarithm of the depuration rate constants) by validation
set. According to the model, an increase in the values of S aasC, S50 , S4, S5 and S40 led to increased logkd, and a decrease in the values
of NCl, S20 and S6 also resulted in increased logkd. Among these descriptors, NCl, S aasC, S50 , S4 and S5 made significant contributions to
the value of logkd. These significant descriptors showed that the depuration of PCBs in Elliptio complanata may be mainly attributed
to an equilibrium partitioning process among compartments with di erent lipid contents, while the reactivity of PCBs with enzymes or
other molecules may play a subordinate role.
