中文摘要：

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Ehomo和疏水性常数logKow,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EE2的影响也不可忽视。

英文摘要：

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.