摘要
采用标准测试方法测定了20种化合物在自然江水(松花江)中的生化需氧量(BOD)随时间的变化,得到了生物降解半衰期.实验结果表明,20种有机污染物在120h基本上都达到了降解平衡,降解半衰期在10～27h之间.采用量子化学MOPAC6.0 AM1法计算了分子最高占据轨道能(EHOMO),结合酸解离常数pKa进行定量结构 生物降解性关系研究,得到如下模型:T1/2=55.87(±9.27)+4.62(±0.94)EHOMO+0.94(±0.26)pKa,R=0.880,s=2.84.应用所得模型对生物降解性进行预测,大部分化合物拟合很好,残差较小.所研究化合物的生物降解性主要与取代基的电子效应有关.
The halflife periods of biodegradation of 20 organic pollutants in the Songhuajiang River were obtained through determination of the variation of the biochemical oxygen demand (BOD) with time with the standard test method. The experimental results showed that all of the organic pollutants reached the balance of degradation in 120?h, and their halflife periods of biodegradation were approximately in the range of 10?h to 27?h. The energy of the highest occupied molecular orbit (EHOMO) was calculated by the quantum chemical method MOPAC6.0AM1. By use of the EHOMO and ionization constant (pKa), a quantitative structurebiodegradability relationship model was developed: T1/2=55.87(±9.27)+4.62(±0.94)EHOMO+0.94(±0.26)pKa, R=0.880, s=2.84. The equation was used to predict the biodegradability, and most of the compounds fitted well. It is also shown that the biodegradability of studied compounds is mainly related to the electronic effect of substitute groups.
出处
《河海大学学报（自然科学版）》
CAS
CSCD
北大核心
2003年第2期200-202,共3页
Journal of Hohai University(Natural Sciences)
基金
河海大学科技创新基金资助项目(1043/401100)
关键词
有机污染物
生物降解性
定量关系
苯类
降解半衰期
松花江
substituted benzenes
halflife period of biodegradation
structural parameter
correlation
prediction
