摘要
采用多种软件计算了酚类化合物的11种理化参数.应用SPSS统计软件,采用回归分析的方法,对3组生物降解数据-logKb、BOD、CO2-进行了结构-生物降解性-QSBR-的研究.结果发现,分子最低空轨道能-Elumo-、偶极矩-μ-、分子摩尔质量-Mw-、分子表面积-TSA-、一阶分子连接性指数-1X-、生成热--Hf-等能够较好地拟合酚类化合物的生物降解速率或程度.在此基础上,初步分析了酚类化合物的生物降解机理,认为电性参数与立体参数是决定酚类化合物生物降解的主要因素,化合物的生成热对生物降解最终产物的影响也不可忽视.
11 Kinds of physicochemical parameters of phenols were calculated using many softwares. With the computer software Spss and the method of regression analysis, the Qsbr study was made for three groups of biodegraeation data(logkb, BOD, Co2). The results find that Elumo, TSA, Mw, ΔHf, μ and 1X can well correlate with the rate or degree of phenols biodegradation. On this basis, preliminary analysis of phenols biodegradation mechanism holds that electronic parameters and steric parameters were dominant factors governing the biodegradability of phenols; and the effect of ΔHf of compounds on the final biodegradation products shouldn't be ignored.
出处
《中国环境科学》
EI
CAS
CSSCI
CSCD
北大核心
2001年第2期152-155,共4页
China Environmental Science
基金
国家自然科学基金资助项目!(29877004)
