摘要
测定了２７种取代苯类化合物在松花江江水中的生物降解性．采用量子化学ＭＯＰＡＣ６．０－ＡＭ１法计算了化合物的分子量(ＭＷ)、生成热(Ｈｆ)、分子总表面积(ＴＳＡ)及最高占有轨道能(ＥＨＯＭＯ),结合辛醇/水分配系数ｌｇｐ及酸解离常数ｐＫａ对其中２２种化合物的ＢＯＤ值进行多元线性回归分析,得到如下模型:ＢＯＤ＝１０５．７３－０．４３９ＭＷ－０．０７６Ｈｆ－６．６６０ｌｇＰｎ＝２２,Ｒ２＝０．８２１,ＳＥ＝８．２５０,Ｆ＝２７．５６,Ｐ＝０．０００应用所得模型对其余５个化合物的生物降解性进行了预测．只有一个化合物的相对预测误差大于２０%,为２０．８%．平均预测误差为１２．４%．
The biodegradability of 27 substituted benzenes in the Songhua river water by BOD technique. The molecular weight (MW), total surface area (TSA), heat of formation (Hf) and the energy of the highest occupied molecular orbital ( EHOMO ) were calculated by the quantum chemical method MOPAC6.0-AM1. By using MW, Hf and lgP, the quantitative structure-biodegradabil-ity relationship model (QSBR) was developed:BOD = 105.73 - 0.439MW - 0.076Hf - 6.660 lgP n=22,R2 = 0.821,SE = 8.250,F = 27.56,P = 0.000The equation is used to predict the biodegradability of the other 5 compounds, and most com-pounds fit well. The percentage error of only one chemical more than 20% , which is 20.8% , and the average percentage error is 12.4% .
出处
《环境化学》
CAS
CSCD
北大核心
2001年第4期333-337,共5页
Environmental Chemistry
基金
国家自然科学基金资助项目(No.29877004)
