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分子连接性指数法预测多氯联苯醚(PCDEs)的理化性质

黄 俊 余 刚 张彭义

黄 俊, 余 刚, 张彭义. 分子连接性指数法预测多氯联苯醚(PCDEs)的理化性质[J]. 环境科学研究, 2002, 15(5): 1-5.
引用本文: 黄 俊, 余 刚, 张彭义. 分子连接性指数法预测多氯联苯醚(PCDEs)的理化性质[J]. 环境科学研究, 2002, 15(5): 1-5.
HUANG Jun, YU Gang, ZHANG Peng-yi. Predicting Physicochemical Properties of Polychlorinated Diphenyl Ethers (PCDEs) with Molecular Connectivity Indices[J]. Research of Environmental Sciences, 2002, 15(5): 1-5.
Citation: HUANG Jun, YU Gang, ZHANG Peng-yi. Predicting Physicochemical Properties of Polychlorinated Diphenyl Ethers (PCDEs) with Molecular Connectivity Indices[J]. Research of Environmental Sciences, 2002, 15(5): 1-5.

分子连接性指数法预测多氯联苯醚(PCDEs)的理化性质

基金项目: 国家重点基础研究专项经费资助(G1999045711)

Predicting Physicochemical Properties of Polychlorinated Diphenyl Ethers (PCDEs) with Molecular Connectivity Indices

  • 摘要: 通过计算多氯联苯醚(PCDEs)所有209种可能分子结构的分子连接性指数,以106种PCDEs理化性质的实验值为建模样本,建立并优选了PCDEs的饱和蒸气压(POL)、水溶解度(Sw)和正辛醇/水分配系数(Kow)的定量结构--性质相关(QSPR)方程,检验结果表明方程相关性显著.在此基础上对其余103种文献中尚未报道实验值的PCDEs的上述参数进行了预测.利用得到的预测值,进一步给出了另外3种理化性质--亨利常数(H)、空气/水分配系数(Kgw)、空气/正辛醇分配系数(Kgo)的计算结果.

     

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出版历程
  • 收稿日期:  2001-11-15
  • 刊出日期:  2002-10-25

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