Synthesis and QSPR study on environment-related properties of polychlorinated diphenyl sulfides (PCDPSs)

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• 作者：Jiaqi Shi ; Xuesheng Zhang ; Ruijuan Qu ; Ying Xu ; Zunyao Wang ; ^{wangzun315cn@163.com}
• 关键词：Polychlorinated diphenyl sulfide (PCDPS) ; Octanol&ndash ; water partition coefficient (log  ; Kow) ; HPLC capacity factor (log  ; k&prime ; ) ; QSPR
• 刊名：Chemosphere
• 出版年：2012
• 期刊代码：15_00456535
• 类别：env
• 出版时间：August, 2012
• 卷：88
• 期：7
• 页码：844-854
• 文件大小：476 K

摘要

Twenty-nine congeners of polychlorinated diphenyl sulfide (PCDPS) theoretically possible were synthesized and purified, and their octanol-water partition coefficients (log K_ow) and high performance liquid chromatography capacity factors (HPLC-log k鈥? were determined. Then the constitutional and structural descriptors were obtained respectively to establish 2D models and comparative molecular similarity indices analysis (CoMSIA) method was used to establish 3D models. All the models were robust and predictive, indicating that the electrostatic effect may be the primary factor influencing the two properties of PCDPS. The log K_ow and log k鈥?values of all PCDPS congeners were predicted based on these models. The establishment of linear equation on log K_ow between PCDPS and chlorinated or brominated diphenyl ether (PCDE, PBDE) was attempted, and the hydrophobic differences were considered to relate with the size of the molecules.