石油化工高等学校学报

石油化工高等学校学报 ›› 2008, Vol. 21 ›› Issue (2): 29-32.

• 石油化工 • 上一篇    下一篇

云杉针叶表面二噁英光解半衰期的构效关系研究

堵锡华, 冯长君   

  1. (徐州工程学院化学化工学院,江苏徐州221006)
  • 收稿日期:2007-03-13 出版日期:2008-06-20 发布日期:2017-06-28
  • 作者简介:堵锡华(1963-),男,江苏省宜兴市,教授,学士
  • 基金资助:
    江苏省“青蓝工程”科研基金资助项目(QL20072);徐州工程学院重点科研基金资助项目(XKY2007105)。

The QSPR Research of Photolysis Half-Lives of PCDD/Fs Adsorbed on Spruce Needles Foliage

DU Xi-hua, FENG Chang-jun
  

  1. School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou Jiangsu  221006, P.R.China)
  • Received:2007-03-13 Published:2008-06-20 Online:2017-06-28

关键词: 拓扑参数, 定位基修饰指数, 二噁英, 光解半衰期, 定量结构-性质相关

Abstract:

The quantitative relationships between photolysis half-lives(t1/2) and molecular structures of dioxins (PCDD/Fs) was described. Atomic characteristic value δi  of PCDD/Fs were defined. The topological descriptor Km and orientating group bedeck index mXJ were acquired by the technique of molecule graphics and AM1. The QSPR model,which could predict photolysis half-lives of PCDD/Fs adsorbed to spruce needle surfaces,were established using the index,the regression equations was proposed with mean deviation was 0.056. A modified leave-one-out procedure test was performed to validate model robustness,predicted the t1/2 of other some PCDD/Fs molecules by the regression equation,and the error analysis were discussed. The results show that the model developed can make a better agreement between predicted and observed values of t1/2.

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引用本文

堵锡华, 冯长君. 云杉针叶表面二噁英光解半衰期的构效关系研究[J]. 石油化工高等学校学报, 2008, 21(2): 29-32.

DU Xi-hua, FENG Chang-jun.

The QSPR Research of Photolysis Half-Lives of PCDD/Fs Adsorbed on Spruce Needles Foliage
[J]. Journal of Petrochemical Universities, 2008, 21(2): 29-32.

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