超声波/零价铁协同降解氯代芳香化合物定量结构与性质关系的研究  

Quantitative structure property relationships study on degradation of chloroaromatics by US/Fe^0

作　　者：杨湘政[1] 戴友芝[1] 欧胜华 吴兰艳[1] 王学业[3] 

机构地区：[1]湘潭大学化工学院环境工程系,湖南湘潭411105 [2]中山市绿创环保工程有限公司,广东中山528400 [3]湘潭大学化学学院,湖南湘潭411105

出　　处：《计算机与应用化学》2008年第2期253-256,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金(20477034);湖南省教育厅项目(06C823)

摘　　要：在相同条件下,测得超声波/零价铁(US/Fe^0)协同降解18种氯代芳香化合物的准一级速率动力学常数(logk)。以SIM- CA-P软件的PLS回归分析法,研究反应降解速率常数与物质定量结构的关系(QSPR),得到最佳QSPR模型,并经验证。模型的分析结果表明:在US/Fe^0体系中,物质的亨利常数H、最终生成热HOF、最高占据轨道能E_(homo)和疏水性常数logK_(ow),是影响氯代芳香有机物降解的主要因素。但E_(lumo)-E_(homo),极化率α,总电子能量TE和分子的双中心电子推斥能EE_2的影响也不可忽视。Combination of ultrasound and Fe^0 was used to degrade 18 chloroaromatics with 5 chlorobenzenes, 8 chlorophenols and 5 chlorotoluenes included. Relationship between the logarithm values of degradation rate constant and 26 physicochemistry and quantum- chemistry descriptors was studied. Partial Least Squares （PLS） with leave-one-out cross-validation was used for building the regression model with 16 logk values, for another 2 logk values to validate the model. Then the best model, which gave a predictive correlation coefficient （R） of 0. 97 and Q2 of 0. 9 respectively, was developed credibly. From the analytical results of PLS model, it was found degradation rate was governed by descriptors such as Henry＇s law constant, octanol/water partition coefficients, highest occupied molecular orbital and heat of formation. Meanwhile other parameters such as EE2 , TE and Elumo-Ehomo were also kept in the model to make the model more precise.

关 键 词：氯代芳香化合物 超声波/零价铁 降解速率常数 QSPR PLS 

分 类 号：X703[环境科学与工程—环境工程]