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Quantitative structure-activity relationship for the depuration rate constants of polychlorinated biphenyls in the freshwater mussel, Elliptio complanata. 2009

Mingzhu Xu, and Xinhui Liu, and Liang Wang, and Dan Wu, and Zhifeng Yang, and Baoshan Cui
State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, Beijing, P.R. China.

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 (alpha), 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.

UI MeSH Term Description Entries
D011078 Polychlorinated Biphenyls Industrial products consisting of a mixture of chlorinated biphenyl congeners and isomers. These compounds are highly lipophilic and tend to accumulate in fat stores of animals. Many of these compounds are considered toxic and potential environmental pollutants. PCBs,Polychlorinated Biphenyl,Polychlorobiphenyl Compounds,Biphenyl, Polychlorinated,Biphenyls, Polychlorinated,Compounds, Polychlorobiphenyl
D000220 Adaptation, Biological Changes in biological features that help an organism cope with its ENVIRONMENT. These changes include physiological (ADAPTATION, PHYSIOLOGICAL), phenotypic and genetic changes. Adaptation, Biologic,Biological Adaptation,Biologic Adaptation
D000818 Animals Unicellular or multicellular, heterotrophic organisms, that have sensation and the power of voluntary movement. Under the older five kingdom paradigm, Animalia was one of the kingdoms. Under the modern three domain model, Animalia represents one of the many groups in the domain EUKARYOTA. Animal,Metazoa,Animalia
D013329 Structure-Activity Relationship The relationship between the chemical structure of a compound and its biological or pharmacological activity. Compounds are often classed together because they have structural characteristics in common including shape, size, stereochemical arrangement, and distribution of functional groups. Relationship, Structure-Activity,Relationships, Structure-Activity,Structure Activity Relationship,Structure-Activity Relationships
D014874 Water Pollutants, Chemical Chemical compounds which pollute the water of rivers, streams, lakes, the sea, reservoirs, or other bodies of water. Chemical Water Pollutants,Landfill Leachate,Leachate, Landfill,Pollutants, Chemical Water
D015394 Molecular Structure The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds. Structure, Molecular,Molecular Structures,Structures, Molecular
D049872 Bivalvia A class in the phylum MOLLUSCA comprised of mussels; clams; OYSTERS; COCKLES; and SCALLOPS. They are characterized by a bilaterally symmetrical hinged shell and a muscular foot used for burrowing and anchoring. Mussels,Bivalves,Clams,Bivalve,Bivalvias,Clam,Mussel

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