摘要
通过查阅文献和计算得到13种氯酚类化合物的18个理化量化参数,应用simca统计软件,采用厌氧生物降解一级速率常数(logK_b)对其作定量结构-生物降解性关系(QSBR)的研究,探讨影响氯酚类化合物厌氧生物降解的主要因素。通过回归分析,得到了最佳QSBR模型：logK_b=-2.88614-1.26660~1X^v+0.13049α+0.06268HOF+0.00078CCR+0.00188TE- 0.01647M_w(Q_(cum)~2=0.768,P=0.000001,R=0.9469)模型表明分子最终生成热(HOF)、分子总的芯排斥能(CCR)和平均分子极化率(α)是氯酚类化合物厌氧生物降解的主要影响因素,一阶分子连接性指数(~1X^v)、相对分子质量(M_w)和电子总能量(EE)的影响也不可忽视。
18 kinds of physical chemistry and quantum chemistry parameters of 13 chlorophenols were obtained through documents and calculation. Using the computer software simica, the quantitative-structure biodegradation relationship（QSBR） was studied with the first-order rate constant （logKb ） , to discuss the main factors of the anaerobic biodegradation of chlorophenols. Through regression analysis,the optimal models was obtained as follows： logKb = -2. 88614 - 1. 266601Xv ＋ 0. 13049a ＋ 0. 06268HOF ＋0. 00078CCR ＋ 0. 00188TE- 0. 01647M,（ Q2cum= =0. 768 ,P = 0. 000001 ,R = 0. 9469 ）. The results showed that HOF, CCR and a are the dominant factors governing the anaerobic biodegradation of chlorophenols,and the effect of 1X^v,M and EE should not be ignored.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2006年第6期541-544,共4页
Computers and Applied Chemistry
基金
国家自然科学基金(20477034)
作者简介
肖利平（1972-），硕士．讲师．从事环境工程的教学和科研；
联系人：戴友芝．教授，博士生导师．E-mail：daiyzh@xtu.edu.cn
