Quantitative Structure–Activity Relationship (QSAR) for the Oxidation of Trace Organic Contaminants by Sulfate Radical

View Author Information
Institute of Environmental Engineering, School of Metallurgy and Environment, Central South University, Changsha, China, 410083
Chinese National Engineering Research Center for Control & Treatment of Heavy Metal Pollution, Changsha, China, 410083
§Department of Civil, Environmental and Geodetic Engineering, and Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States
*Phone: +86 731 88830875; fax: +86-731-88710171; e-mail: [email protected] (Z.Y.).
*Phone: +1 614 247 6847; fax: +1 614 292 1685; e-mail: [email protected] (R.S.).
Cite this: Environ. Sci. Technol. 2015, 49, 22, 13394–13402
Publication Date (Web):October 9, 2015
Copyright © 2015 American Chemical Society
Article Views
Read OnlinePDF (826 KB)
Supporting Info (1)»


The sulfate radical anion (SO4•–) based oxidation of trace organic contaminants (TrOCs) has recently received great attention due to its high reactivity and low selectivity. In this study, a meta-analysis was conducted to better understand the role of functional groups on the reactivity between SO4•– and TrOCs. The results indicate that compounds in which electron transfer and addition channels dominate tend to exhibit a faster second-order rate constants (kSO4•–) than that of H–atom abstraction, corroborating the SO4•– reactivity and mechanisms observed in the individual studies. Then, a quantitative structure activity relationship (QSAR) model was developed using a sequential approach with constitutional, geometrical, electrostatic, and quantum chemical descriptors. Two descriptors, ELUMO and EHOMO energy gap (ELUMOEHOMO) and the ratio of oxygen atoms to carbon atoms (#O:C), were found to mechanistically and statistically affect kSO4•– to a great extent with the standardized QSAR model: ln kSO4•– = 26.8–3.97 × #O:C – 0.746 × (ELUMOEHOMO). In addition, the correlation analysis indicates that there is no dominant reaction channel for SO4•– reactions with various structurally diverse compounds. Our QSAR model provides a robust predictive tool for estimating emerging micropollutants removal using SO4•– during wastewater treatment processes.

Supporting Information

Jump To

The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.est.5b03078.

  • Additional tables showing kSO4•– and constitutional descriptors (Table S1), number of TrOC molecules containing one of the main functional groups (Table S2), QSAR descriptors (Table S3), micromolecular descriptors calculated without and with implicit water model (Table S4 and S5), statistical parameters (Table S6), kSO4•– grouped by the functional groups (Table S7), statistical significance matrix (Table S8), complete correlation (Table S9), development of QSAR models with stepwise MLR method (Table S10), and comparison of kSO4•– and k•OH with major anions present in natural waters (Table S11). Figures showing normal Q–Q plot (Figure S1), kD as a function of rTrOCs (Figure S2), evolution of R2 as a function of the number of descriptors (Figure S3), residual plot (Figure S4), Williams plot (Figure S5), and comparison of all the micromolecular descriptors with and without solvation model (Figure S6–S17) (PDF)

Terms & Conditions

Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

Cited By

This article is cited by 127 publications.

  1. Zhichao Yang, Jieshu Qian, Chao Shan, Hongchao Li, Yuyang Yin, Bingcai Pan. Toward Selective Oxidation of Contaminants in Aqueous Systems. Environmental Science & Technology 2021, 55 (21) , 14494-14514. https://doi.org/10.1021/acs.est.1c05862
  2. Flávio Olimpio Sanches-Neto, Jefferson Richard Dias-Silva, Luiz Henrique Keng Queiroz Junior, Valter Henrique Carvalho-Silva. “pySiRC”: Machine Learning Combined with Molecular Fingerprints to Predict the Reaction Rate Constant of the Radical-Based Oxidation Processes of Aqueous Organic Contaminants. Environmental Science & Technology 2021, 55 (18) , 12437-12448. https://doi.org/10.1021/acs.est.1c04326
  3. Panpan Zhang, Yangyang Yang, Xiaoguang Duan, Yunjian Liu, Shaobin Wang. Density Functional Theory Calculations for Insight into the Heterocatalyst Reactivity and Mechanism in Persulfate-Based Advanced Oxidation Reactions. ACS Catalysis 2021, 11 (17) , 11129-11159. https://doi.org/10.1021/acscatal.1c03099
  4. Jongsik Kim, Yun Jeong Choe, Sang Hoon Kim, In-Suk Choi, Keunhong Jeong. Deciphering Evolution Pathway of Supported NO3• Enabled via Radical Transfer from •OH to Surface NO3– Functionality for Oxidative Degradation of Aqueous Contaminants. JACS Au 2021, 1 (8) , 1158-1177. https://doi.org/10.1021/jacsau.1c00124
  5. Yongsong Ma, Yuxing Gu, Da Jiang, Xuhui Mao, Dihua Wang. Transforming CO2 into Sulfur-Doped Carbon As a High-Efficiency Persulfate Catalyst for the Degradation of 2,4-Dichlorphenol: Influential Factors, Activation Mechanism, and Regeneration of Catalyst. ACS ES&T Water 2021, 1 (8) , 1796-1806. https://doi.org/10.1021/acsestwater.1c00112
  6. Zhiwen Cheng, Qincheng Chen, Zekun Liu, Jinyong Liu, Yawei Liu, Shiqiang Liu, Xiaoping Gao, Yujia Tan, Zhemin Shen. Interpretation of Reductive PFAS Defluorination with Quantum Chemical Parameters. Environmental Science & Technology Letters 2021, 8 (8) , 645-650. https://doi.org/10.1021/acs.estlett.1c00403
  7. Juhee Kim, Penghui Du, Wen Liu, Cong Luo, He Zhao, Ching-Hua Huang. Cobalt/Peracetic Acid: Advanced Oxidation of Aromatic Organic Compounds by Acetylperoxyl Radicals. Environmental Science & Technology 2020, 54 (8) , 5268-5278. https://doi.org/10.1021/acs.est.0c00356
  8. Xueying Yang, Jingsheng Cai, Xiaoning Wang, Yifan Li, Zhangxiong Wu, Winston Duo Wu, Xiao Dong Chen, Jingyu Sun, Sheng-Peng Sun, Zhaohui Wang. A Bimetallic Fe–Mn Oxide-Activated Oxone for In Situ Chemical Oxidation (ISCO) of Trichloroethylene in Groundwater: Efficiency, Sustained Activity, and Mechanism Investigation. Environmental Science & Technology 2020, 54 (6) , 3714-3724. https://doi.org/10.1021/acs.est.0c00151
  9. Xinghao Wang, Wenrui Xiang, Siyuan Wang, Jiali Ge, Ruijuan Qu, Zunyao Wang. Oxidative Oligomerization of Phenolic Endocrine Disrupting Chemicals Mediated by Mn(III)-L Complexes and the Role of Phenoxyl Radicals in the Enhanced Removal: Experimental and Theoretical Studies. Environmental Science & Technology 2020, 54 (3) , 1573-1582. https://doi.org/10.1021/acs.est.9b05423
  10. Hongyu Dong, Guangfeng Wei, Tongcheng Cao, Binbin Shao, Xiaohong Guan, Timothy J. Strathmann. Insights into the Oxidation of Organic Cocontaminants during Cr(VI) Reduction by Sulfite: The Overlooked Significance of Cr(V). Environmental Science & Technology 2020, 54 (2) , 1157-1166. https://doi.org/10.1021/acs.est.9b03356
  11. Wei Ren, Liangliang Xiong, Xuehong Yuan, Ziwei Yu, Hui Zhang, Xiaoguang Duan, Shaobin Wang. Activation of Peroxydisulfate on Carbon Nanotubes: Electron-Transfer Mechanism. Environmental Science & Technology 2019, 53 (24) , 14595-14603. https://doi.org/10.1021/acs.est.9b05475
  12. Xiru Chen, Guodong Fang, Cun Liu, Dionysios D. Dionysiou, Xiaolei Wang, Changyin Zhu, Yujun Wang, Juan Gao, Dongmei Zhou. Cotransformation of Carbon Dots and Contaminant under Light in Aqueous Solutions: A Mechanistic Study. Environmental Science & Technology 2019, 53 (11) , 6235-6244. https://doi.org/10.1021/acs.est.8b07124
  13. Mingbao Feng, J. Clayton Baum, Nasri Nesnas, Yunho Lee, Ching-Hua Huang, Virender K. Sharma. Oxidation of Sulfonamide Antibiotics of Six-Membered Heterocyclic Moiety by Ferrate(VI): Kinetics and Mechanistic Insight into SO2 Extrusion. Environmental Science & Technology 2019, 53 (5) , 2695-2704. https://doi.org/10.1021/acs.est.8b06535
  14. Bakhtiyor Rasulev Ana Lončarić Božić Dionysios D. Dionysiou Hrvoje Kušić . Modeling of Photooxidative Degradation of Aromatics in Water Matrix: A Quantitative Structure−Property Relationship Approach. 2019,,, 257-292. https://doi.org/10.1021/bk-2019-1331.ch012
  15. Chuan Peng, Yunbo Zhai, Andreas Hornung, Caiting Li, Guangming Zeng, Yun Zhu. Promoting Effect of ZSM-5 Catalyst on Carbonization via Hydrothermal Conversion of Sewage Sludge. ACS Sustainable Chemistry & Engineering 2018, 6 (7) , 9461-9469. https://doi.org/10.1021/acssuschemeng.8b02012
  16. Liyuan Chai, Mingren Liu, Xu Yan, Xunqiang Cheng, Tingzheng Zhang, Mengying Si, Xiaobo Min, Yan Shi. Elucidating the Interactive Impacts of Substrate-Related Properties on Lignocellulosic Biomass Digestibility: A Sequential Analysis. ACS Sustainable Chemistry & Engineering 2018, 6 (5) , 6783-6791. https://doi.org/10.1021/acssuschemeng.8b00592
  17. Hezhang Chen, Bao Zhang, Xu Wang, Pengyuan Dong, Hui Tong, Jun-chao Zheng, Wanjing Yu, and Jiafeng Zhang . CNT-Decorated Na3V2(PO4)3 Microspheres as a High-Rate and Cycle-Stable Cathode Material for Sodium Ion Batteries. ACS Applied Materials & Interfaces 2018, 10 (4) , 3590-3595. https://doi.org/10.1021/acsami.7b16402
  18. Peidong Hu, Hanrui Su, Zhenyu Chen, Chunyang Yu, Qilin Li, Baoxue Zhou, Pedro J. J. Alvarez, and Mingce Long . Selective Degradation of Organic Pollutants Using an Efficient Metal-Free Catalyst Derived from Carbonized Polypyrrole via Peroxymonosulfate Activation. Environmental Science & Technology 2017, 51 (19) , 11288-11296. https://doi.org/10.1021/acs.est.7b03014
  19. Kaiheng Guo, Zihao Wu, Chii Shang, Bo Yao, Shaodong Hou, Xin Yang, Weihua Song, and Jingyun Fang . Radical Chemistry and Structural Relationships of PPCP Degradation by UV/Chlorine Treatment in Simulated Drinking Water. Environmental Science & Technology 2017, 51 (18) , 10431-10439. https://doi.org/10.1021/acs.est.7b02059
  20. Runsheng Song, Arturo A. Keller, and Sangwon Suh . Rapid Life-Cycle Impact Screening Using Artificial Neural Networks. Environmental Science & Technology 2017, 51 (18) , 10777-10785. https://doi.org/10.1021/acs.est.7b02862
  21. Keke Ding, Xiaotian Kong, Jingpeng Wang, Liping Lu, Wenfang Zhou, Tingjie Zhan, Chunlong Zhang, and Shulin Zhuang . Side Chains of Parabens Modulate Antiandrogenic Activity: In Vitro and Molecular Docking Studies. Environmental Science & Technology 2017, 51 (11) , 6452-6460. https://doi.org/10.1021/acs.est.7b00951
  22. Zongsu Wei, Frederick A. Villamena, and Linda K. Weavers . Kinetics and Mechanism of Ultrasonic Activation of Persulfate: An in Situ EPR Spin Trapping Study. Environmental Science & Technology 2017, 51 (6) , 3410-3417. https://doi.org/10.1021/acs.est.6b05392
  23. Florbela Pereira, Kaixia Xiao, Diogo A. R. S. Latino, Chengcheng Wu, Qingyou Zhang, and Joao Aires-de-Sousa . Machine Learning Methods to Predict Density Functional Theory B3LYP Energies of HOMO and LUMO Orbitals. Journal of Chemical Information and Modeling 2017, 57 (1) , 11-21. https://doi.org/10.1021/acs.jcim.6b00340
  24. Qincheng Chen, Zhiwen Cheng, Xiaoying Li, Chen Wang, Lili Yan, Guoqing Shen, Zhemin Shen. Degradation mechanism and QSAR models of antibiotic contaminants in soil by MgFe-LDH engineered biochar activating urea-hydrogen peroxide. Applied Catalysis B: Environmental 2022, 302 , 120866. https://doi.org/10.1016/j.apcatb.2021.120866
  25. Zihang Cheng, Li Ling, Jingyun Fang, Chii Shang. Visible light-driven g-C3N4 peroxymonosulfate activation process for carbamazepine degradation: Activation mechanism and matrix effects. Chemosphere 2022, 286 , 131906. https://doi.org/10.1016/j.chemosphere.2021.131906
  26. Lei He, Lu Bai, Dionysios D. Dionysiou, Zongsu Wei, Richard Spinney, Chu Chu, Zhang Lin, Ruiyang Xiao. Applications of computational chemistry, artificial intelligence, and machine learning in aquatic chemistry research. Chemical Engineering Journal 2021, 426 , 131810. https://doi.org/10.1016/j.cej.2021.131810
  27. Afzal Ahmed Dar, Bao Pan, Jiani Qin, Qiuhui Zhu, Eric Lichtfouse, Muhammad Usman, Chuanyi Wang. Sustainable ferrate oxidation: Reaction chemistry, mechanisms and removal of pollutants in wastewater. Environmental Pollution 2021, 290 , 117957. https://doi.org/10.1016/j.envpol.2021.117957
  28. Ran Yang, Qianqian Chang, Na Li, Hu Yang. Synergistically enhanced activation of persulfate for efficient oxidation of organic contaminants using a microscale zero-valent aluminum/Fe-bearing clay composite. Chemical Engineering Journal 2021, 180 , 133682. https://doi.org/10.1016/j.cej.2021.133682
  29. Yujia Tan, Zhiwen Cheng, Yawei Liu, Xiaoping Gao, Shiqiang Liu, Zhemin Shen. Quantum parameter analysis of the adsorption mechanism by freshly formed ferric hydroxide for synthetic dye and antibiotic wastewaters. Chemosphere 2021, 280 , 130577. https://doi.org/10.1016/j.chemosphere.2021.130577
  30. Guangfei Liu, Huali Yu, Tian'ao Zhou, Ruofei Jin, Jiti Zhou. Activation of peroxydisulfate by biogenic nanocomposites of reduced graphene oxide and goethite for non-radical selective oxidation of organic contaminants: Production of singlet oxygen and direct electron transfer. Chemical Engineering Journal 2021, 26 , 133177. https://doi.org/10.1016/j.cej.2021.133177
  31. Yujia Tan, Zhiwen Cheng, Yawei Liu, Xiaoping Gao, Shiqiang Liu, Yuanyang Ren, Zhemin Shen. A comparative study on the removal of dyes from wastewater by nascent-state manganese dioxide and ferric hydroxide under acidic conditions. Environmental Science: Water Research & Technology 2021, 7 (9) , 1600-1610. https://doi.org/10.1039/D1EW00281C
  32. Banghai Liu, Wanqian Guo, Huazhe Wang, Shanshan Zheng, Qishi Si, Qi Zhao, Haichao Luo, Nanqi Ren. Peroxymonosulfate activation by cobalt(II) for degradation of organic contaminants via high-valent cobalt-oxo and radical species. Journal of Hazardous Materials 2021, 416 , 125679. https://doi.org/10.1016/j.jhazmat.2021.125679
  33. Ying Xue, Zhaohui Wang, Richard Bush, Fei Yang, Ruixia Yuan, Jianshe Liu, Nathan Smith, Manhong Huang, Raja Dharmarajan, Prasath Annamalai. Resistance of alkyl chloride on chloramphenicol to oxidative degradation by sulfate radicals: Kinetics and mechanism. Chemical Engineering Journal 2021, 415 , 129041. https://doi.org/10.1016/j.cej.2021.129041
  34. Baiyang Chen, Jingyi Jiang, Xin Yang, Xiangru Zhang, Paul Westerhoff. Roles and Knowledge Gaps of Point-of-Use Technologies for Mitigating Health Risks from Disinfection Byproducts in Tap Water: A Critical Review. Water Research 2021, 200 , 117265. https://doi.org/10.1016/j.watres.2021.117265
  35. Peizhe Sun, Huixin Ma, Shangyu Li, Hong Yao, Ruochun Zhang. Prediction of second-order rate constants between carbonate radical and organics by deep neural network combined with molecular fingerprints. Chinese Chemical Letters 2021, 35 https://doi.org/10.1016/j.cclet.2021.06.061
  36. Ruidian Su, Lei Huang, Nan Li, Li Li, Bo Jin, Weizhi Zhou, Baoyu Gao, Qinyan Yue, Qian Li. Chlorine dioxide radicals triggered by chlorite under visible-light irradiation for enhanced degradation and detoxification of norfloxacin antibiotic: Radical mechanism and toxicity evaluation. Chemical Engineering Journal 2021, 414 , 128768. https://doi.org/10.1016/j.cej.2021.128768
  37. Mingxue Li, Qiong Mei, Bo Wei, Zexiu An, Jianfei Sun, Ju Xie, Maoxia He. Mechanism and kinetics of ClO -mediated degradation of aromatic compounds in aqueous solution: DFT and QSAR studies. Chemical Engineering Journal 2021, 412 , 128728. https://doi.org/10.1016/j.cej.2021.128728
  38. Fei Liu, Fang Liu, Xiao Qian, Xianjian Zhu, Yansha Lou, Xinhui Liu, Baoshan Cui, Junhong Bai. Quantitatively modeling of tetracycline photodegradation in low molecular weight organic acids under simulated sunlight irradiation. Environmental Pollution 2021, 15 , 117200. https://doi.org/10.1016/j.envpol.2021.117200
  39. Jiaoxue Yang, Guochun Lv, Zehua Wang, Xiaomin Sun, Jian Gao. Mechanisms, kinetics and eco-toxicity assessment of singlet oxygen, sulfate and hydroxyl radicals-initiated degradation of fenpiclonil in aquatic environments. Journal of Hazardous Materials 2021, 409 , 124505. https://doi.org/10.1016/j.jhazmat.2020.124505
  40. Mona Kohantorabi, Gholamreza Moussavi, Stefanos Giannakis. A review of the innovations in metal- and carbon-based catalysts explored for heterogeneous peroxymonosulfate (PMS) activation, with focus on radical vs. non-radical degradation pathways of organic contaminants. Chemical Engineering Journal 2021, 411 , 127957. https://doi.org/10.1016/j.cej.2020.127957
  41. Guoyang Zhang, Min Xie, Jing Zhao, Shuangshuang Wei, Hongcen Zheng, Shujuan Zhang. Key structural features that determine the selectivity of UV/acetylacetone for the degradation of aromatic pollutants when compared to UV/H2O2. Water Research 2021, 196 , 117046. https://doi.org/10.1016/j.watres.2021.117046
  42. Xiaofei Bo, Jianfei Sun, Qiong Mei, Bo Wei, Zexiu An, Zhaoxu Qiu, Dandan Han, Ju Xie, Maoxia He. Theoretical insights into the degradation of tyrosol stimulated by hydroxyl and sulfate radicals in wastewater and ecotoxicity evaluation. Journal of Cleaner Production 2021, 293 , 126161. https://doi.org/10.1016/j.jclepro.2021.126161
  43. Arbab Tufail, William E. Price, Madjid Mohseni, Biplob K. Pramanik, Faisal I. Hai. A critical review of advanced oxidation processes for emerging trace organic contaminant degradation: Mechanisms, factors, degradation products, and effluent toxicity. Journal of Water Process Engineering 2021, 40 , 101778. https://doi.org/10.1016/j.jwpe.2020.101778
  44. Pandurang M. Jadhav, Raj K. Pandey, Amol A. Kulkarni. Estimation of reaction kinetics for aromatic and heterocycles nitration in mixed acids through computational chemistry approach. International Journal of Chemical Kinetics 2021, 53 (3) , 319-332. https://doi.org/10.1002/kin.21445
  45. Zhenkai Wang, Kaicheng Zhu, Jiali Chen, Guicheng Zhang, Winston Duo Wu, Sheng-Peng Sun. Oxone activation by UVA-irradiated FeIII-NTA complex: Efficacy, radicals formation and mechanism on crotamiton degradation. Chemical Engineering Journal 2021, 408 , 127324. https://doi.org/10.1016/j.cej.2020.127324
  46. Shifa Zhong, Jiajie Hu, Xiong Yu, Huichun Zhang. Molecular image-convolutional neural network (CNN) assisted QSAR models for predicting contaminant reactivity toward OH radicals: Transfer learning, data augmentation and model interpretation. Chemical Engineering Journal 2021, 408 , 127998. https://doi.org/10.1016/j.cej.2020.127998
  47. Tiantian Chen, Zhenyang Yu, Ting Xu, Rong Xiao, Wenhai Chu, Daqiang Yin. Formation and degradation mechanisms of CX3R-type oxidation by-products during cobalt catalyzed peroxymonosulfate oxidation: The roles of Co3+ and SO4·-. Journal of Hazardous Materials 2021, 405 , 124243. https://doi.org/10.1016/j.jhazmat.2020.124243
  48. Danyu Huang, Ning Chen, Changyin Zhu, Guodong Fang, Dongmei Zhou. The overlooked oxidative dissolution of silver sulfide nanoparticles by thermal activation of persulfate: Processes, mechanisms, and influencing factors. Science of The Total Environment 2021, 760 , 144504. https://doi.org/10.1016/j.scitotenv.2020.144504
  49. Min Huang, Xiaolei Wang, Cun Liu, Guodong Fang, Juan Gao, Yujun Wang, Dongmei Zhou. Mechanism of metal sulfides accelerating Fe(II)/Fe(III) redox cycling to enhance pollutant degradation by persulfate: Metallic active sites vs. reducing sulfur species. Journal of Hazardous Materials 2021, 404 , 124175. https://doi.org/10.1016/j.jhazmat.2020.124175
  50. Ebrahim Tangestani, Farhad Keivanimehr, Mahdi Ghadiri. Insights into the estimation of hydroxyl radical rate constant of water contaminants in AOP using new smart QSPR models. Water and Environment Journal 2021, 35 (1) , 312-321. https://doi.org/10.1111/wej.12628
  51. Yongchao Zhu, Mengyu Zhu, Jingjing Xie, Yadong Hu, Ying Liu, Chengzhu Zhu. Photochemical reaction kinetics and mechanism of bisphenol A with K 2 S 2 O 8 in aqueous solution: a laser flash photolysis study. Canadian Journal of Chemistry 2021, 99 (1) , 43-50. https://doi.org/10.1139/cjc-2019-0485
  52. S. Ahmadi, S. Lotfi, P. Kumar. A Monte Carlo method based QSPR model for prediction of reaction rate constants of hydrated electrons with organic contaminants. SAR and QSAR in Environmental Research 2020, 31 (12) , 935-950. https://doi.org/10.1080/1062936X.2020.1842495
  53. Faheem, Jiangkun Du, Sang Hoon Kim, Muhammad Azher Hassan, Sana Irshad, Jianguo Bao. Application of biochar in advanced oxidation processes: supportive, adsorptive, and catalytic role. Environmental Science and Pollution Research 2020, 27 (30) , 37286-37312. https://doi.org/10.1007/s11356-020-07612-y
  54. Tiantian Li, Yu Huang, Gaoliang Wei, Ya-nan Zhang, Yuanhui Zhao, John C. Crittenden, Chao Li. Quantitative structure-activity relationship models for predicting singlet oxygen reaction rate constants of dissociating organic compounds. Science of The Total Environment 2020, 735 , 139498. https://doi.org/10.1016/j.scitotenv.2020.139498
  55. Kang Zhou, Zhenkai Wang, Xiaoning Wang, Ganlai Jiao, Yifan Li, Sheng-Peng Sun, Xiao Dong Chen. Degradation of emerging pharmaceutical micropollutants in municipal secondary effluents by low-pressure UVC-activated HSO5− and S2O82− AOPs. Chemical Engineering Journal 2020, 393 , 124712. https://doi.org/10.1016/j.cej.2020.124712
  56. Xiaodi Duan, Shanshan Yang, Stanisław Wacławek, Guodong Fang, Ruiyang Xiao, Dionysios D. Dionysiou. Limitations and prospects of sulfate-radical based advanced oxidation processes. Journal of Environmental Chemical Engineering 2020, 8 (4) , 103849. https://doi.org/10.1016/j.jece.2020.103849
  57. Zhiwen Cheng, Qincheng Chen, Sheila Cervantes, Qingli Tang, Xiaoping Gao, Yujia Tan, Shiqiang Liu, Yuning Ma, Zhemin Shen. Two-dimensional and Three-dimensional quantitative structure-activity relationship models for the degradation of organophosphate flame retardants during supercritical Water oxidation. Journal of Hazardous Materials 2020, 394 , 121811. https://doi.org/10.1016/j.jhazmat.2019.121811
  58. Wei Li, Hongguang Guo, Chengjin Wang, Yongli Zhang, Xin Cheng, Jingquan Wang, Bo Yang, Erdeng Du. ROS reevaluation for degradation of 4-chloro-3,5-dimethylphenol (PCMX) by UV and UV/persulfate processes in the water: Kinetics, mechanism, DFT studies and toxicity evolution. Chemical Engineering Journal 2020, 390 , 124610. https://doi.org/10.1016/j.cej.2020.124610
  59. Ning Chen, Guodong Fang, Changyin Zhu, Song Wu, Guangxia Liu, Dionysios D. Dionysiou, Xiaolei Wang, Juan Gao, Dongmei Zhou. Surface-bound radical control rapid organic contaminant degradation through peroxymonosulfate activation by reduced Fe-bearing smectite clays. Journal of Hazardous Materials 2020, 389 , 121819. https://doi.org/10.1016/j.jhazmat.2019.121819
  60. Yu Huang, Tiantian Li, Shanshan Zheng, Lingyun Fan, Limin Su, Yuanhui Zhao, Hong-Bin Xie, Chao Li. QSAR modeling for the ozonation of diverse organic compounds in water. Science of The Total Environment 2020, 715 , 136816. https://doi.org/10.1016/j.scitotenv.2020.136816
  61. Hanrui Su, Yan Wei, Xiaolei Qu, Chunyang Yu, Qilin Li, Pedro J.J. Alvarez, Mingce Long. Mechanistic inference on the reaction kinetics of phenols and anilines in carbon nanotubes-activated peroxydisulfate systems: pp-LFERs and QSARs analyses. Chemical Engineering Journal 2020, 385 , 123923. https://doi.org/10.1016/j.cej.2019.123923
  62. Guoyang Zhang, Shujuan Zhang. Quantitative structure-activity relationship in the photodegradation of azo dyes. Journal of Environmental Sciences 2020, 90 , 41-50. https://doi.org/10.1016/j.jes.2019.11.009
  63. Ruiyang Xiao, Lu Bai, Kai Liu, Yan Shi, Daisuke Minakata, Ching-Hua Huang, Richard Spinney, Rajesh Seth, Dionysios D. Dionysiou, Zongsu Wei, Peizhe Sun. Elucidating sulfate radical-mediated disinfection profiles and mechanisms of Escherichia coli and Enterococcus faecalis in municipal wastewater. Water Research 2020, 173 , 115552. https://doi.org/10.1016/j.watres.2020.115552
  64. Kamil Krawczyk, Stanisław Wacławek, Edyta Kudlek, Daniele Silvestri, Tomasz Kukulski, Klaudiusz Grübel, Vinod V. T. Padil, Miroslav Černík. UV-Catalyzed Persulfate Oxidation of an Anthraquinone Based Dye. Catalysts 2020, 10 (4) , 456. https://doi.org/10.3390/catal10040456
  65. Afzal Ahmed Dar, Jing Chen, Asam Shad, Xiaoxue Pan, Jiayi Yao, May Bin-Jumah, Ahmed A. Allam, Zongli Huo, Feng Zhu, Zunyao Wang. A combined experimental and computational study on the oxidative degradation of bromophenols by Fe(VI) and the formation of self-coupling products. Environmental Pollution 2020, 258 , 113678. https://doi.org/10.1016/j.envpol.2019.113678
  66. Bo Sheng, Fei Yang, Ying Huang, Zhaohui Wang, Ruixia Yuan, Yaoguang Guo, Xiaoyi Lou, Jianshe Liu. Transformation of endogenic and exogenic Cl/Br in peroxymonosulfate-based processes: The importance of position of Cl/Br attached to the phenolic ring. Chemical Engineering Journal 2020, 381 , 122634. https://doi.org/10.1016/j.cej.2019.122634
  67. Zhiwen Cheng, Qincheng Chen, Frederick W. Pontius, Xiaoping Gao, Yujia Tan, Yuning Ma, Zhemin Shen. Two new predictors combined with quantum chemical parameters for the selection of oxidants and degradation of organic contaminants: A QSAR modeling study. Chemosphere 2020, 240 , 124928. https://doi.org/10.1016/j.chemosphere.2019.124928
  68. Shifa Zhong, Jiajie Hu, Xudong Fan, Xiong Yu, Huichun Zhang. A deep neural network combined with molecular fingerprints (DNN-MF) to develop predictive models for hydroxyl radical rate constants of water contaminants. Journal of Hazardous Materials 2020, 383 , 121141. https://doi.org/10.1016/j.jhazmat.2019.121141
  69. Zhaohui Wang, Xiaoxiao Wang, Ruixia Yuan, Dongxue Xiao. Resolving the kinetic and intrinsic constraints of heat-activated peroxydisulfate oxidation of iopromide in aqueous solution. Journal of Hazardous Materials 2020, 384 , 121281. https://doi.org/10.1016/j.jhazmat.2019.121281
  70. Matija Cvetnić, Antonija Tomić, Marija Sigurnjak, Mirjana Novak Stankov, Šime Ukić, Hrvoje Kušić, Tomislav Bolanča, Ana Lončarić Božić. Structural features of contaminants of emerging concern behind empirical parameters of mechanistic models describing their photooxidative degradation. Journal of Water Process Engineering 2020, 33 , 101053. https://doi.org/10.1016/j.jwpe.2019.101053
  71. Stanisław Wacławek, Miroslav Černík, Dionysios D. Dionysiou. The Development and Challenges of Oxidative Abatement for Contaminants of Emerging Concern. 2020,,, 131-152. https://doi.org/10.1007/978-981-13-9447-8_10
  72. Yajuan Shi, Fangyou Yan, Qingzhu Jia, Qiang Wang. Norm index for predicting the rate constants of organic contaminants oxygenated with sulfate radical. Environmental Science and Pollution Research 2020, 27 (1) , 974-982. https://doi.org/10.1007/s11356-019-07046-1
  73. Ikechukwu A. Ike, Yunho Lee, Jin Hur. Impacts of advanced oxidation processes on disinfection byproducts from dissolved organic matter upon post-chlor(am)ination: A critical review. Chemical Engineering Journal 2019, 375 , 121929. https://doi.org/10.1016/j.cej.2019.121929
  74. Yiqing Zhang, Yongjun Xiao, Yicheng Zhang, Teik-Thye Lim. UV direct photolysis of halogenated disinfection byproducts: Experimental study and QSAR modeling. Chemosphere 2019, 235 , 719-725. https://doi.org/10.1016/j.chemosphere.2019.06.167
  75. Zongsu Wei, Tianyuan Xu, Dongye Zhao. Treatment of per- and polyfluoroalkyl substances in landfill leachate: status, chemistry and prospects. Environmental Science: Water Research & Technology 2019, 5 (11) , 1814-1835. https://doi.org/10.1039/C9EW00645A
  76. Songying Qu, Chaolin Li, Xue Sun, Jingwen Wang, Haijian Luo, Shuai Wang, Jiayu Ta, Dongyang Li. Enhancement of peroxymonosulfate activation and utilization efficiency via iron oxychloride nanosheets in visible light. Separation and Purification Technology 2019, 224 , 132-141. https://doi.org/10.1016/j.seppur.2019.04.084
  77. Suona Zhang, Valentin Rouge, Leonardo Gutierrez, Jean-Philippe Croue. Reactivity of chromophoric dissolved organic matter (CDOM) to sulfate radicals: Reaction kinetics and structural transformation. Water Research 2019, 163 , 114846. https://doi.org/10.1016/j.watres.2019.07.013
  78. Yanpeng Gao, Guiying Li, Yaxin Qin, Yuemeng Ji, Bixian Mai, Taicheng An. New theoretical insight into indirect photochemical transformation of fragrance nitro-musks: Mechanisms, eco-toxicity and health effects. Environment International 2019, 129 , 68-75. https://doi.org/10.1016/j.envint.2019.05.020
  79. Rui Zhang, Xiaoxiang Wang, Lei Zhou, Doug Crump. Quantum chemical investigations of the decomposition of the peroxydisulfate ion to sulfate radicals. Chemical Engineering Journal 2019, 361 , 960-967. https://doi.org/10.1016/j.cej.2018.12.145
  80. Afzal Ahmed Dar, Xinghao Wang, Siyuan Wang, Jiali Ge, Asam Shad, Fuxun Ai, Zunyao Wang. Ozonation of pentabromophenol in aqueous basic medium: Kinetics, pathways, mechanism, dimerization and toxicity assessment. Chemosphere 2019, 220 , 546-555. https://doi.org/10.1016/j.chemosphere.2018.12.154
  81. László Wojnárovits, Erzsébet Takács. Rate constants of sulfate radical anion reactions with organic molecules: A review. Chemosphere 2019, 220 , 1014-1032. https://doi.org/10.1016/j.chemosphere.2018.12.156
  82. Cuibai Chen, Huan Feng, Yang Deng. Re-evaluation of sulfate radical based–advanced oxidation processes (SR-AOPs) for treatment of raw municipal landfill leachate. Water Research 2019, 153 , 100-107. https://doi.org/10.1016/j.watres.2019.01.013
  83. Mingren Liu, Lei Wang, Mengying Si, Zhongren Wang, Tingzheng Zhang, Xunqiang Cheng, Xiaobo Min, Liyuan Chai, Yan Shi. New Insight into Enzymatic Hydrolysis of the Rice Straw and Poplar: an In-depth Statistical Analysis on the Multiscale Recalcitrance. BioEnergy Research 2019, 12 (1) , 21-33. https://doi.org/10.1007/s12155-019-9959-y
  84. Matija Cvetnić, Mirjana Novak Stankov, Marin Kovačić, Šime Ukić, Tomislav Bolanča, Hrvoje Kušić, Bakhtiyor Rasulev, Dionysios D. Dionysiou, Ana Lončarić Božić. Key structural features promoting radical driven degradation of emerging contaminants in water. Environment International 2019, 124 , 38-48. https://doi.org/10.1016/j.envint.2018.12.043
  85. Jiaqi Liu, Xiangru Zhang, Yu Li, Wanxin Li, Chen Hang, Virender K. Sharma. Phototransformation of halophenolic disinfection byproducts in receiving seawater: Kinetics, products, and toxicity. Water Research 2019, 150 , 68-76. https://doi.org/10.1016/j.watres.2018.11.059
  86. Chao Li, Shanshan Zheng, Tiantian Li, Jingwen Chen, Junhui Zhou, Limin Su, Ya-Nan Zhang, John C. Crittenden, Suiyi Zhu, Yuanhui Zhao. Quantitative structure-activity relationship models for predicting reaction rate constants of organic contaminants with hydrated electrons and their mechanistic pathways. Water Research 2019, 151 , 468-477. https://doi.org/10.1016/j.watres.2018.12.010
  87. Tong-liang Wu, Wen-xiu Qin, Marcelo Eduardo Alves, Guo-dong Fang, Qian Sun, Pei-xin Cui, Cun Liu, Dong-mei Zhou, Yu-jun Wang. Mechanisms of Sb(III) oxidation mediated by low molecular weight phenolic acids. Chemical Engineering Journal 2019, 356 , 190-198. https://doi.org/10.1016/j.cej.2018.09.008
  88. Yaobin Ding, Wenshan Nie, Wenjing Li, Qing Chang. Co-doped NaBiO3 nanosheets with surface confined Co species: High catalytic activation of peroxymonosulfate and ultra-low Co leaching. Chemical Engineering Journal 2019, 356 , 359-370. https://doi.org/10.1016/j.cej.2018.09.063
  89. Manabu FUJII. Prediction of reactive sites in the hydroxyl radical-mediated oxidation pathway of phenol by using quantum chemical calculation. Journal of Japan Society of Civil Engineers, Ser. G (Environmental Research) 2019, 75 (7) , III_225-III_235. https://doi.org/10.2208/jscejer.75.7_III_225
  90. Zhiwen Cheng, Bowen Yang, Qincheng Chen, Xiaoping Gao, Yujia Tan, Yuning Ma, Zhemin Shen. 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 2018, 353 , 288-296. https://doi.org/10.1016/j.cej.2018.07.122
  91. Zhiwen Cheng, Bowen Yang, Qincheng Chen, Xiaoping Gao, Yujia Tan, Tao Yuan, Zhemin Shen. Quantitative-Structure-Activity-Relationship (QSAR) models for the reaction rate and temperature of nitrogenous organic compounds in supercritical water oxidation (SCWO). Chemical Engineering Journal 2018, 354 , 12-20. https://doi.org/10.1016/j.cej.2018.07.167
  92. Zhiwen Cheng, Bowen Yang, Qincheng Chen, Yujia Tan, Xiaoping Gao, Tao Yuan, Zhemin Shen. 2D-QSAR and 3D-QSAR simulations for the reaction rate constants of organic compounds in ozone-hydrogen peroxide oxidation. Chemosphere 2018, 212 , 828-836. https://doi.org/10.1016/j.chemosphere.2018.08.097
  93. Yong-Bao Chu, Min Li, Jin-Wei Liu, Wei Xu, Shi-Han Cheng, Hua-Zhang Zhao. Molecular insights into the mechanism and the efficiency-structure relationship of phosphorus removal by coagulation. Water Research 2018, 147 , 195-203. https://doi.org/10.1016/j.watres.2018.10.006
  94. Xiong Xu, Ruiyang Xiao, Dionysios D. Dionysiou, Richard Spinney, Thomas Fu, Qiang Li, Zijian Wang, Donghong Wang, Zongsu Wei. Kinetics and mechanisms of the formation of chlorinated and oxygenated polycyclic aromatic hydrocarbons during chlorination. Chemical Engineering Journal 2018, 351 , 248-257. https://doi.org/10.1016/j.cej.2018.06.075
  95. Chong-Jian Tang, Cheng-Shan Duan, Peng Liu, Xilin Chai, Xiaobo Min, Shuo Wang, Ruiyang Xiao, Zongsu Wei. Inhibition kinetics of ammonium oxidizing bacteria under Cu(II) and As(III) stresses during the nitritation process. Chemical Engineering Journal 2018, 352 , 811-817. https://doi.org/10.1016/j.cej.2018.07.069
  96. Maolida Nihemaiti, David B. Miklos, Uwe Hübner, Karl G. Linden, Jörg E. Drewes, Jean-Philippe Croué. Removal of trace organic chemicals in wastewater effluent by UV/H2O2 and UV/PDS. Water Research 2018, 145 , 487-497. https://doi.org/10.1016/j.watres.2018.08.052
  97. Jiangchi Fei, Qiming Mao, Lu Peng, Tiantian Ye, Yuan Yang, Shuang Luo. The Internal Relation between Quantum Chemical Descriptors and Empirical Constants of Polychlorinated Compounds. Molecules 2018, 23 (11) , 2935. https://doi.org/10.3390/molecules23112935
  98. Zhiwen Cheng, Bowen Yang, Qincheng Chen, Zhemin Shen, Tao Yuan. Quantitative relationships between molecular parameters and reaction rate of organic chemicals in Fenton process in temperature range of 15.8 °C–60 °C. Chemical Engineering Journal 2018, 350 , 534-540. https://doi.org/10.1016/j.cej.2017.12.105
  99. Jiangchi Fei, Ting Wang, Yaoyu Zhou, Zhenxing Wang, Xiaobo Min, Yong Ke, Wenyong Hu, Liyuan Chai. Aromatic organoarsenic compounds (AOCs) occurrence and remediation methods. Chemosphere 2018, 207 , 665-675. https://doi.org/10.1016/j.chemosphere.2018.05.145
  100. Hanrui Su, Chunyang Yu, Yongfeng Zhou, Lidong Gong, Qilin Li, Pedro J.J. Alvarez, Mingce Long. Quantitative structure–activity relationship for the oxidation of aromatic organic contaminants in water by TAML/H2O2. Water Research 2018, 140 , 354-363. https://doi.org/10.1016/j.watres.2018.04.062
Load all citations