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| Estimation of Aqueous Solubility （-lgSw） of All Polychlorinated Biphenyl （PCB） Congeners by Density Functional Theory and Position of Cl Substitution （NPCS） Method | |
| 作者姓名： | WEI Xiao-Yan GE Zhi-Gang WANG Zun-Yao XU Jiao |
| 作者单位： | School of Biological and Chemical Engineering,Jiaxing University, Jiaxing, Zhejiang 314001, China |
| 基金项目： | 国家重点基础研究发展计划(973计划) , 中国博士后科学基金 |
| 摘 要： | |
| 关 键 词： | 多氯联苯同源物 水溶液溶解度 估计 密度函数理论 氯取代位法 |
| 收稿时间： | 2006-10-08 |
| 修稿时间： | 2006-10-082006-12-28 |
Estimation of Aqueous Solubility (-lgSw) of All Polychlorinated Biphenyl (PCB) Congeners by Density Functional Theory and Position of Cl Substitution (NPCS) Method |
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| WEI Xiao-Yan GE Zhi-Gang WANG Zun-Yao XU Jiao.Estimation of Aqueous Solubility (-lgSw) of All Polychlorinated Biphenyl (PCB) Congeners by Density Functional Theory and Position of Cl Substitution (NPCS) Method[J].Chinese Journal of Structural Chemistry,2007,26(5):519-528. | |
| Authors: | WEI Xiao-Yan GE Zhi-Gang WANG Zun-Yao XU Jiao |
| Abstract: | |
| Keywords: | polychlorinated biphenyls (PCBs) aqueous solubility (-lgSw) quantitative structure-property relationship (QSPR) position of Cl substitution (NPCS) method Aqueous Solubility Estimation Polychlorinated Biphenyl Substitution Position Density Functional Theory results test validation show optimum stability better predictive capability method high accuracy predicting model variation inflation |
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