含氮有机污染物在超临界水氧化(SCWO)中去除的QSAR模型  

Quantitative-structure-activity-relationship(QSAR)models for the removal of nitrogenous organic contaminants in supercritical water oxidation(SCWO)

作　　者：陈跃卫 申哲民[2,3] CHEN Yuewei;SHEN Zhemin(Shanghai Laogang Waste Disposal Co.Ltd.,Shanghai 201302,China;School of Environmental Science and Engineering,Shanghai Jiao Tong University,Shanghai,200240,China;Shanghai Institute of Pollution Control and Ecological Security,Shanghai,200240,China)

机构地区：[1]上海老港废弃物处置有限公司,上海201302 [2]上海交通大学环境科学与工程学院,上海200240 [3]上海市固体废物处理与资源化工程研究中心,上海200240

出　　处：《环境化学》2022年第2期673-682,共10页Environmental Chemistry

摘　　要：超临界水氧化(SCWO)作为一项高效的去除水体中有机污染物的技术已得到了广泛的应用。为了更好地理解含氮有机物污染物在SCWO中总氮(TN)去除的规律,本研究以定量构效关系(QSAR)模型为方法,构建了41种含氮有机污染物在SCWO中TN%与有机污染物分子量子化学参数之间的QSAR模型。其最优QSAR模型结果为TN%=84.20-374.34f(-)_(n)−99.74_(E_(gap))+1.80μ+180.498f(+)_(n),模型的验证结果表明,所建的最优QSAR模型对于预测TN%展现了良好的稳定性和预测能力。模型中量子化学参数分析结果表明,亲核及亲电攻击福井指数、偶极矩以及分子的前线轨道能量差是影响含氮有机污染物分子在SCWO中TN去除的内在量子因素,该模型的建立可为含氮有机污染物在SCWO中TN的去除效果和规律研究提供初始评估。Supercritical water oxidation(SCWO)is an effective method for wastewater treatment.To gain a better understanding of the total nitrogen removal rate(TN%)for nitrogenous organic contaminants in SCWO,a Quantitative-Structure-Activity-Relationship(QSAR)model was applied to establish the relationship between TN%and quantum chemical descriptors of 41 nitrogenous organics.The optimal QSAR model was TN%=84.20-374.34f(-)_(n)−99.74E_(gap)+1.80μ+180.498f(+)_(n).Validation tests demonstrated that the developed QSAR model was stable and had good predictive ability.Based on the quantum chemical descriptors in the model,nucleophilic and electrophilic attacks,dipole moment and the difference between lowest unoccupied and highest occupied molecular orbital energies are the intrinsic factors influencing the TN removal of nitrogenous organics during SCWO process.The proposed QSAR model provides a preliminary evaluation for studying the TN removal rate and rules of nitrogenous organic contaminants in SCWO process.

关 键 词：超临界水氧化 含氮有机污染物 总氮去除率 QSAR 量子化学参数 

分 类 号：X703[环境科学与工程—环境工程]