云杉针叶表面二噁英光解半衰期的构效关系研究

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

研究了二噁英(PCDD/Fs)的光解半衰期(t1/2)和结构的关系,计算了二噁英的原子特征值δi,利用量子化学AM1算法和分子图形学技术获得了拓扑参数Km和定位基修饰指数mXJ,建立了能预测吸附到云杉针叶表面的PCDD/Fs光解半衰期的定量结构-性质关系模型,得到了三元回归方程,估算的平均误差为0.056。采用留一法对模型稳健性进行了检验,得到的预测模型对另外一些二噁英分子的光解半衰期进行预测,预测结果和实验值基本吻合。

The quantitative relationships between photolysis half-lives（t1/2） and molecular structures of dioxins （PCDD/Fs） was described. Atomic characteristic value δi of PCDD/Fs were defined. The topological descriptor Km and orientating group bedeck index ^m XJ 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 .