The investigation of influencing factors on the degradation of sulfonamide antibiotics in iron-impregnated biochar-activated urea-hydrogen peroxide system: A QSAR study

被引：20

作者：

Cheng, Zhiwen ^{[1
]}

Chen, Qincheng ^{[2
]}

Liu, Shiqiang ^{[1
]}

Liu, Yawei ^{[1
]}

Ren, Yuanyang ^{[1
]}

Zhang, Xuxiang ^{[3
]}

Shen, Zhemin ^{[1
,4
,5
]}

机构：

[1] Shanghai Jiao Tong Univ, Sch Environm Sci & Engn, 800 Dongchuan Rd, Shanghai 200240, Peoples R China

[2] Shanghai Jiao Tong Univ, Sch Agr & Biol, 800 Dongchuan Rd, Shanghai 200240, Peoples R China

[3] Nanjing Univ, Environm Hlth Res Ctr, Sch Environm, State Key Lab Pollut Control & Resource Reuse, Nanjing 210023, Peoples R China

[4] State Environm Protect Key Lab Environm Hlth Impa, Shanghai 200240, Peoples R China

[5] Shanghai Engn Res Ctr Solid Waste Treatment & Res, Shanghai 200240, Peoples R China

来源：

JOURNAL OF HAZARDOUS MATERIALS | 2022年 / 430卷

基金：

中国国家自然科学基金;

关键词：

Sulfonamide antibiotics; Removal efficiency; 2D-QSAR model; CoMSIA model; DENSITY-FUNCTIONAL THEORY; ZERO-VALENT IRON; RATE CONSTANTS; AROMATIC CONTAMINANTS; MOLECULAR DOCKING; REMOVAL; SULFATHIAZOLE; ADSORPTION; MECHANISM; OXIDATION;

D O I：

10.1016/j.jhazmat.2022.128269

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

Iron-impregnated biochar-activated urea-hydrogen peroxide (FB-activated UHP) is a potential in-situ technology for simultaneously reducing soil sulfonamide antibiotic contaminants and improving soil fertility. To better understand the degradation of sulfonamide antibiotics by FB-activated UHP, a two-dimensional quantitative structure-activity relationship (2D-QSAR) model based on quantum chemical parameters and a three-dimensional QSAR (3D-QSAR) model based on molecular force field were developed to investigate the factors influencing the removal efficiencies (Re%). The optimal 2D-QSAR model was Re%= 0.858-8.930 E-5 E-B3LYP-0.175 f(+)(x) with the evaluation indices of R-2 = 0.732, q(2) = 0.571, and Q(ext)(2)= 0.673. The given 2D-QSAR model indicated that the molecular size (E-B3LYP) and Fukui index with respect to nucleophilic attack (f( + )) were intrinsic factors influencing Re%. Three degradation pathways were subsequently proposed based on the f(+) distribution. Compared to the 2D-QSAR model, the developed 3D-QSAR model exhibited a better predictive ability, with the evaluation indices of R-2 = 0.989, q(2) = 0.696, and SEE= 0.001. The analysis of field contribution rates suggested that electrostatic field (48.2%), hydrophobic field (25.3%), and hydrogen-bond acceptor field (12.7%) were the main factors influencing Re%. These findings generated critical information for evaluating the degradation mechanisms/rules and provided theoretical bases for initially estimating the Re% of sulfonamide antibiotics undergoing FB-activated UHP process.

引用

页数：9