Prediction of Aqueous Solubility for 209 Polychlorinated Diphenyl Ethers from Molecular Structural

• 作 者: XIE Ya-Jie LIU Hong-Xia WANG Z
• 机 构: SchoolofBiologicalandChemicalEngineering
• 出 处: 结构化学
• 发表日期: 2008年4期
• 关键词: 有机污染 POPS 多氯二苯醚 水溶性 结构分析 persistent organic pollutants （POPs） polychlorinated d
• 基金项目: This work was funded by the 973 National Basic Research Program of China （2003CB415002）and the China Postdoctoral Science Foundation （No. 2003033486）

Optimized calculations of 209 polychlorinated diphenyl ethers (PCDEs) and diphenyl ethers were carried out at the B3LYP/6-31G* level with the Gaussian 98 program. Based on the theoretical linear solvation energy relationship (TLSER) model, the obtained st