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A Quantitative-Structure-Activity-Relationship (QSAR) model for the reaction rate constants of organic compounds during the ozonation process at different temperatures
Chemical Engineering Journal ( IF 15.1 ) Pub Date : 2018-07-19 , DOI: 10.1016/j.cej.2018.07.122
Zhiwen Cheng , Bowen Yang , Qincheng Chen , Xiaoping Gao , Yujia Tan , Yuning Ma , Zhemin Shen

The ozonation process is an effective method for removing hazardous wastes in water. To better characterize and understand the factors influencing the reaction rate constants of organic compounds during the ozonation process, a quantitative-structure–activity-relationship (QSAR) model was developed using the principal component analysis and multiple linear regression (PCA-MLR) method. In principal component analysis, five of the seven components were found to mechanistically and statistically affect the reaction rate constants. Component 1 was represented by the number of oxygen atoms (nO) and minimum value of bond order (BOn), component 2 was represented by the energy of the highest occupied molecular orbital (EHOMO), and component 3 and 4 were dominated by the largest change in the charge of each atom during nucleophilic attack (f(+)x) and the energy of the lowest unoccupied molecular orbital (ELUMO), respectively. The temperature (T) was the most important factor for component 7. The optimal model was lnkO3=4.102+0.007T-3.419BOn+1.765f(+)x+5.698ELUMO-4.016EHOMO-0.241nO, with the following evaluation index values: squared correlation coefficient (R2) = 0.916, internal validation (q2) = 0.895 and external validation (Qext2) = 0.962. Based on these evaluation indices, Y-randomization validation and the definition of the applicability domain, the optimal model was stable, robust and predictive. We anticipate that our work will provide a credible theoretical foundation for estimating the reaction rate constants for degradation of high-molecular weight organic compounds during ozonation over a temperature range from 25 to 60 °C.



中文翻译:

不同温度下臭氧化过程中有机化合物反应速率常数的定量-结构-活性-关系(QSAR)模型

臭氧化工艺是去除水中有害废物的有效方法。为了更好地表征和理解影响臭氧化过程中有机化合物反应速率常数的因素,使用主成分分析和多元线性回归(PCA-MLR)方法建立了定量结构-活性关系(QSAR)模型。在主成分分析中,发现七个成分中的五个会在机械上和统计学上影响反应速率常数。组分1用氧原子数(ñØ)和债券定单的最小值(BOñ),组分2表示为最高占据分子轨道的能量(EHOMO),而组分3和4则由亲核攻击期间每个原子的电荷最大变化所决定(F+X)和最低未占据分子轨道的能量(E鲁莫), 分别。气温 (Ť)是构成要素7的最重要因素。最佳模型是 ñķØ3=4.102+0.007Ť--3.419BOñ+1.765F+X+5.698E鲁莫--4.016EHOMO--0.241ñØ,其中包含以下评估指标值:平方相关系数([R2个)= 0.916,内部验证(q2个)= 0.895和外部验证(分机2个)= 0.962。基于这些评估指标,Y随机性验证和适用性域的定义,最优模型是稳定,稳健和可预测的。我们预计我们的工作将为估算在25至60°C的温度范围内臭氧化过程中高分子量有机化合物降解的反应速率常数提供可靠的理论基础。

更新日期:2018-07-19
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