PARTITION PROPERTIES OF 18 POLYCHLORINATED ORGANIC COMPOUNDS (PCOCs): CORRELATION WITH MOLECULAR STRUCTURAL DESCRIPTORS

Wei Dongbin Department of Environmental Science & Engineering, Environment Simulation and Pollution Control State Key Joint Laboratory, Tsinghua University, Beijing, 100084, P. R. ChinaCorrespondence[email protected]

Tan Yongrui School of Environment, State Key Laboratory of Pollution Control and Resource Reuse, Nanjing University, Nanjing, 210093, P. R. China

Liu Xinhui School of Environment, State Key Laboratory of Pollution Control and Resource Reuse, Nanjing University, Nanjing, 210093, P. R. China

Wang Liansheng School of Environment, State Key Laboratory of Pollution Control and Resource Reuse, Nanjing University, Nanjing, 210093, P. R. China

Hu Hong-Ying Department of Environmental Science & Engineering, Environment Simulation and Pollution Control State Key Joint Laboratory, Tsinghua University, Beijing, 100084, P. R. China

Abstract

The capacity factors (k′) were determined by reversed phase high-performance liquid chromatography (RP-HPLC) on C₁₈ column for 18 polychlorinated organic compounds (PCOCs). Quantum chemical parameters and linear solvation energy descriptors were calculated for the tested chemicals and used to develop quantitative structure property relationships (QSPR).

Results demonstrated that the quantum chemical parameters could be used to predict k′ and n-octanol/water partition coefficients (Kow) for the test compounds, and the RP-HPLC was a simple and reliable method for prediction of Kow.

ACKNOWLEDGMENTS

The National Natural Science Fund and the Research Fund for the Doctoral Program of Higher Education of P. R. China supported this project.

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PARTITION PROPERTIES OF 18 POLYCHLORINATED ORGANIC COMPOUNDS (PCOCs): CORRELATION WITH MOLECULAR STRUCTURAL DESCRIPTORS

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PARTITION PROPERTIES OF 18 POLYCHLORINATED ORGANIC COMPOUNDS (PCOCs): CORRELATION WITH MOLECULAR STRUCTURAL DESCRIPTORS

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ACKNOWLEDGMENTS

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