Citation: WANG Wei, XU Hui-Ying, ZHOU Lv-Yan, TANG Dong-Yue. QSPR Studies on the Physicochemical Properties of Polychlorinated Diphenyl Sulfides-The Application of Theoretical Descriptors Derived from Electrostatic Potentials on Molecular Surface[J]. Chinese Journal of Structural Chemistry, ;2015, 34(7): 995-1003. doi: 10.14102/j.cnki.0254-5861.2011-0626 shu

QSPR Studies on the Physicochemical Properties of Polychlorinated Diphenyl Sulfides-The Application of Theoretical Descriptors Derived from Electrostatic Potentials on Molecular Surface

a.
a. Zhejiang Surveying Institute of Estuary and Coast, Hangzhou 310008, China;
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b. College of Biology & Environment Engineering, Zhejiang Shuren University, Hangzhou 310015, China;
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c. Hangzhou Environmental Monitoring Station, Hangzhou 310007, China

Received Date: 5 January 2015
Available Online: 21 April 2015
Fund Project: Supported by the Natural Science Foundation of Zhejiang Province (LY12B07013) (LY12B07013)the Education Research Project of Zhejiang Provincial Department (Y201329851) (Y201329851)

Based on the relationship between the quantitative structure and property (QSPR) of organic compounds, the surface electrostatic potential parameters of 29 polychlorinated diphenyl sulfides (PCDPSs) with experimental values were calculated and extracted, and Multiple Linear Regression (MLR) was used to model the linear relationship between the physicochemical properties (octanol/water partition coefficient, high performance liquid chromatography capacity factor) and molecular structure parameters of PCDPSs. The result shows that the main factors that affect the n-octanol/water partition coefficient and high performance liquid chromatography capacity factor are respectively the number of chlorin atoms substituted on the benzene ring (N_Cl) and the lowest unoccupied molecular orbital energy (E_LUMO). Secondly, there are also molecular surface electrostatic potentials. This indicates that the molecular surface electrostatic potentials can effectively express the quantitative relationship between the physicochemical properties of PCDPSs and their molecule descriptions. The QSPR models established have strong stability and predictive ability. This also has proved the applicability of molecular surface electrostatic potential parameters in QSPR of PCDPSs.
- polychlorinated diphenyl sulfides (PCDPSs),
- molecular electrostatic potential,
- physicochemical property,
- QSPR
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