School of Environmental Science and Engineering, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai, 200240, PR China.
School of Agriculture and Biology, Shanghai Jiao Tong University, 800 Dongchuan Road, Shanghai, 200240, PR China.
Chemosphere. 2018 Dec;212:828-836. doi: 10.1016/j.chemosphere.2018.08.097. Epub 2018 Aug 20.
Synergistic oxidation of ozone (O) and hydrogen peroxide (HO) is an effective water treatment for the elimination of organic pollutants. In this study, 23 organic compounds were conducted to study the reaction rate constants during O-HO oxidation. Then, two- and three-dimensional quantitative structure-activity relationship (QSAR) models were established to investigate the factors influencing the reaction rate constants by using multiple linear regression method and comparative molecular similarity index analysis (CoMSIA) method, respectively. Both of the two models showed good performance on predicting the reaction rate constants, the associated statistical indices of 2D-QSAR and 3D-QSAR models were R = 0.898 and 0.952, q = 0.841 and 0.951, Q = 0.968 and 0.970, respectively. But varied in the influence factors, as for the 2D-QSAR model, three quantum chemical parameters, included dipole moment, the largest change of charge in each atom during the nucleophilic attack, the maximum positive partial charge on a hydrogen atom linked with a carbon atom affected the reaction rate. While in the 3D-QSAR model, the electrostatic field played the most important role in evaluating the reaction rate with the contribution of 35.8%, followed by hydrogen bond acceptor and hydrophobic fields with the contribution of 24.9% and 23.2%, respectively. These two models provided predictive tools to study the influencing factors for the degradation of organics and might potentially be applied for estimating the removal properties of unknown organics in O-HO oxidation process.
臭氧 (O) 和过氧化氢 (HO) 的协同氧化是一种有效的水处理方法，可用于消除有机污染物。在本研究中，对 23 种有机化合物进行了研究，以研究 O-HO 氧化过程中的反应速率常数。然后，分别采用多元线性回归法和比较分子相似性指数分析 (CoMSIA) 法建立了二维和三维定量构效关系 (QSAR) 模型，以研究影响反应速率常数的因素。这两个模型在预测反应速率常数方面都表现出良好的性能，二维和三维 QSAR 模型的相关统计指标分别为 R=0.898 和 0.952、q=0.841 和 0.951、Q=0.968 和 0.970。但影响因素不同，二维 QSAR 模型中，三个量子化学参数，包括偶极矩、亲核进攻时每个原子最大电荷量变化、与碳原子相连的氢原子上的最大正部分电荷，影响反应速率。而在三维 QSAR 模型中，静电场在评估反应速率方面起着最重要的作用，贡献了 35.8%，其次是氢键接受体和疏水场，分别贡献了 24.9%和 23.2%。这两个模型提供了研究有机物降解影响因素的预测工具，并可能潜在地应用于估计 O-HO 氧化过程中未知有机物的去除特性。
