部分有机污染物定量结构与生物降解性关系

Quantitative structure-biodegradability relationships for some organic pollutants

通过“扩展”与“收缩”策略 ,筛选有机物结构描述参数 ,构建了描述有机污染物结构与生物降解性关系的模型 ,在此基础上讨论了影响有机物生物降解性的因素。结果表明 ,影响有机物生物降解性的主要因素是分子的局部几何结构特征以及分子中氢原子上的电荷分布和分子的前线轨道结构。

In this paper, quantitative structure-biodegradability relationships (QSBR) were established based on the parameters selected according to an expansion and shrink strategy, this QSBR model were then used to explain and analyze the effects which infulence the biodegradability of aniline, phenol and their derivatives.The results show that the molecular local geometric structure, maximum positive charge on hydrogen atoms and frontier molecular orbital characteristic are major factors to determine the biodegradability of pollutants.