单歧藻对烷基酚类化合物的生物降解性及QSBR研究  

Study on Biodegradability of Alkyl Phenols by Tolypothrix and QSBR

作　　者：赵丽[1] 刘征涛[2] 冯流[1] 沈萍萍[3] 孔志明[4] 

机构地区：[1]北京化工大学化工学院 [2]中国环境科学研究院,北京100012 [3]南京大学生物化学系,江苏南京210093 [4]南京大学环境科学系,江苏南京210093

出　　处：《环境科学研究》2005年第1期23-26,i003,共5页Research of Environmental Sciences

基　　金：国家重点基础研究发展计划项目(2002CB412401)

摘　　要：以单歧藻为主要微生物源,用二级反应动力学方程拟合8种烷基酚类化合物的生物降解动力学过程,得到它们在藻中的生物降解速率常数K。采用Mopac软件PM3法及文献资料计算了化合物的多种理化参数,应用SPSS统计软件做回归分析,对lgK进行了结构-生物降解性(QSBR)的研究。结果表明,疏水性参数lgKOW,分子量Mw,一级价键连接指数1Xν,二级价键连接指数2Xν,生成热ΔHf和分子偶极距μ能够较好地拟合烷基酚类化合物的生物降解速率,其中2Xν拟合效果最好。在此基础上,初步分析了烷基酚类化合物的生物降解机理,认为空间参数是决定其生物降解的主要因素,化合物的生成热和电性参数μ,Ehomo的影响也不可忽视。The biodegradation kinetic constants K of eight kinds of alkyl phenols by Tolypothrix were obtained by simulating the degradation process with the second-order kinetic equation. Many physicochemical parameters of eight alkyl phenols were calculated using PM3 method contained in the semi-empirical molecular orbital package (MOPAC) and referring to other literatures. With regression analysis by the computer software SPSS, the quantitative structure-biodegradability relationship (QSBR) study was made for biodegradation data lg K. The results indicate that lg K_(OW), M_w,()~1X~ν ,()~2X~ν,ΔH_f and μ can well correlate with the rate of alkyl phenols biodegradation, in which ()~2X~ν has the best simulating effect. On this basis, preliminary analysis of alkyl phenols biodegradation mechanism holds that steric parameters were dominant factors governing the biodegradability of alkyl phenols; but the effect of ΔH_f and electronic parameter μ on the final biodegradation products should not be ignored.

关 键 词：烷基酚 生物降解 QSBR 

分 类 号：X327[环境科学与工程—环境工程]