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

作　　者：XU MingZhu LIU XinHui WANG Liang WU Dan SUN Tao YANG ZhiFeng CUI BaoShan 

机构地区：[1]State Key Laboratory of Water Environment Simulation,School of Environment,Beijing Normal University,Beijing 100875,China

出　　处：《Science China Chemistry》2009年第8期1281-1286,共6页中国科学（化学英文版）

基　　金：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);the Program for New Century Excellent Talents in University

摘　　要：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 cum 2 (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 cum 2 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.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(kd) of polychlorinated biphenyls(PCBs) in two species of mussels,Perna viridis and Dreissena polymorpha.The cross-validated Q2cum(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 Q2cum and low SD values indicates good predictive ability and precision of the two models.The significant descriptors governing lgkd include polarizability(α),molecular volume(MV),molecular weight(Mw),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.

关 键 词：quantitative STRUCTURE-ACTIVITY relationship(QSAR) DEPURATION POLYCHLORINATED biphenyls(PCBs) partial least squares(PLS) 

分 类 号：X832[环境科学与工程—环境工程]