Water ResearchPub Date : 2025-01-01Epub Date: 2024-10-28DOI: 10.1016/j.watres.2024.122637
Tanvir Ahamed, Chao Li, Mengyan Li, Lisa Axe
{"title":"Corrigendum to \"Interactions of graphene oxide with the microbial community of biologically active filters from a water treatment plant\" [Water Research 263 (2024) 122155].","authors":"Tanvir Ahamed, Chao Li, Mengyan Li, Lisa Axe","doi":"10.1016/j.watres.2024.122637","DOIUrl":"10.1016/j.watres.2024.122637","url":null,"abstract":"","PeriodicalId":443,"journal":{"name":"Water Research","volume":"268 Pt A","pages":"122637"},"PeriodicalIF":11.4,"publicationDate":"2025-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142567110","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Halogenated bisphenol F compounds: Chlorination-mediated formation and photochemical fate in sunlit surface water","authors":"Shengqi Zhang, Yuefei Ji, Kyriakos Manoli, Yong Li, Qian Chen, Yunho Lee, Xin Yu, Mingbao Feng","doi":"10.1016/j.watres.2024.122966","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122966","url":null,"abstract":"Halogenated bisphenol compounds are prevalent in urban water systems and may pose greater environmental risks than their bisphenol precursors. This study explored the formation of halogenated bisphenol F (BPF) in water chlorination and their subsequent transformation behaviors in receiving waters. The kinetics and pathways of BPF halogenation with chlorine, bromine, and iodine were firstly investigated. BPF chlorination followed second-order kinetics, with pH-dependent second-order rate constants (<em>k</em><sub>app</sub>) ranging from 1.0 M<sup>−1</sup> s<sup>−1</sup> at pH 5.0 to 50.4 M<sup>−1</sup> s<sup>−1</sup> at pH 9.0. The <em>k</em><sub>app</sub> of BPF with bromine and iodine were 4−5 orders of magnitude higher than those of chlorine. The degradation potential of halogenated BPF products in sunlit surface waters was also evaluated, focusing on both direct and indirect photolysis. Indirect photolysis, involving reactions with excited triplet state of CDOM (<sup>3</sup>CDOM*), <sup>•</sup>OH and <sup>1</sup>O<sub>2</sub>, emerged as the primary degradation pathway for BPF, while both direct photolysis and indirect photolysis with <sup>3</sup>CDOM* predominated for mono- and dihalogenated BPF products. Compared with BPF, the photodegradation of halogenated products was significantly enhanced. Photolysis experiments in wastewater-receiving wetland water demonstrated effective degradation of halogenated BPF products, highlighting the pivotal role of sunlight in their environmental fate. Overall, this study advances understanding of the formation and fate of halogenated BPF products and provides valuable insights for managing the environmental impacts of these emerging contaminants.","PeriodicalId":443,"journal":{"name":"Water Research","volume":"227 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142809888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Water ResearchPub Date : 2024-12-12DOI: 10.1016/j.watres.2024.122961
Jiaqi Zhang, Clarence Edward Choi
{"title":"Towards A Universal Settling Model for Microplastics with Diverse Shapes: Machine Learning Breaking Morphological Barriers","authors":"Jiaqi Zhang, Clarence Edward Choi","doi":"10.1016/j.watres.2024.122961","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122961","url":null,"abstract":"Accurately predicting the settling velocity of microplastics in aquatic environments is a prerequisite for reliably modeling their transport processes. An increasing number of settling models have been proposed for microplastics with fragmented, filmed, and fibrous morphologies, respectively. However, none of the existing models demonstrates universal applicability across all three morphologies. Scientists now have to rely on the predominate microplastic morphology extracted from filed samples to determine the appropriate settling model used for transport modeling. Given the spatiotemporal variability in morphologies and the coexistence of diverse morphologies of microplastics in natural aquatic environments, the extracted morphological information poses significant challenges in reliably determining the appropriate model. Evidently, to reliably model the transport of microplastics in aquatic environments, a universal settling model for microplastics with diverse shapes is warranted. To develop such a universal model, a unique shape factor, which can explicitly distinguish between the distinct morphologies of microplastics, was first proposed in this study by using a specifically-modified machine learning method. Using this newly-proposed shape factor, a universal model for predicting the settling velocity of microplastics with distinct morphologies was developed by using a physics-informed machine learning algorithm and then systematically evaluated against independent data sets. The newly-developed model enables reasonable predictions of the settling velocity of microplastic fragments, films, and fibers. In contrast to purely data-driven models, the newly-developed model is characterized by its transparent formulaic structure and physical interpretability, which is conducive to further expansion and improvement. This study can serve as a paradigm for future studies, inspiring the adoption of machine learning techniques in the development of physically-based models to investigate the transport of microplastics in aquatic environments.","PeriodicalId":443,"journal":{"name":"Water Research","volume":"12 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142809869","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Cathode-mediated electrochemical conversion of phenol to benzoquinone in wastewater: High yield rate and low energy consumption","authors":"Zonglin Li, Zhiyuan Feng, Min Chen, Yankai Song, Yicen Dai, Shun Mao, Hongying Zhao","doi":"10.1016/j.watres.2024.122967","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122967","url":null,"abstract":"Selective conversion of organic pollutants in wastewater into value-added chemicals is a promising strategy for sustainable water management. Electrochemical processes offer attractive features of precise control over reaction pathway to achieve desired products, however, the traditional anode-mediated processes still face challenges of over-oxidation by the inevitably formed of hydroxyl radical (HO<sup>•</sup>). Herein, we proposed a new cathode-mediated approach for selective conversion of phenol to p-benzoquinone (p-BQ) through peroxymonosulfate (PMS) activation. A core-shell layered mesoporous spherical iron-based carbon catalyst (denoted Fe/C-MS) was rationally designed to initiate the reactions, where the first shell layer composed of mesoporous carbon provided a confined environment to enrich PMS and phenols, and the electronic configuration of encapsulated Fe species favored the formation of high-valent ion-oxo species (Fe<sup>IV</sup>=O) during PMS activation. Notably, the electrochemical process with Fe/C-MS and PMS (denoted Fe/C-MS-E/PMS) achieved a high yield of p-BQ at 80.2% and a selectivity of 93.7% within 5 min, resulting in an ultra-low energy consumption (0.07 KWh/mol phenol). The p-BQ production rate reached an impressive value of 1002.5 %/h, 30-500 times higher than the traditional chemical and anodic oxidation methods. The applicability of this cathode-mediated process was further validated by its successful treatment of real coking wastewater, underscoring the potential as a sustainable strategy for selective conversion of phenol to desired products with high yield and low energy consumption. All the findings available in this study drive us to image that the long-neglected cathode-mediated process, if rationally designed, may serve as an attractive strategy for more sustainable resource recovery during wastewater treatment.","PeriodicalId":443,"journal":{"name":"Water Research","volume":"15 2 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142809868","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Nanoconfined catalytic macrostructures for advanced water remediation: From basic understanding to future application strategies","authors":"Jiale Chang, Bingliang Yu, Xiaoming Peng, Ping Zhang, Xing Xu","doi":"10.1016/j.watres.2024.122960","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122960","url":null,"abstract":"In recent years, nanoconfined catalytic macrostructures applied to advanced oxidation processes (AOPs) have been rapidly developed, effectively solving the problems of traditional heterogeneous AOPs, such as mass transfer limitation, limited diffusion of short-lived reactive oxygen species (ROS), and aggregation/leaching of catalysts. Compared with the traditional heterogeneous AOPs systems, the nanoconfined catalytic macrostructures have unique interactions between the oxidants, catalysts, ROS and micropollutants, which could significantly increase the yield and mass transfer of ROS. At present, there is a lack of comprehensive reviews on the nanoconfined catalytic macrostructures from basic theory to application performances and future development strategies. This study reviewed the preparation routines of various nanoconfined catalytic macrostructures, assessed their structural differences, catalytic properties and nanoconfined catalytic mechanisms via integrated density functional theory (DFT) and molecular dynamics (MD) stimulations. We also proposed the future strategies for nanoconfined catalytic macrostructures in combination with the machine learning, which could provide key information on the feasibility of the technology and future research directions. This review aims to enhance scholarly interest in the application of nanoconfined macrostructures in the AOPs fields, anticipating significant technical feasibilities for scale-up AOPs application of nanoconfinement.","PeriodicalId":443,"journal":{"name":"Water Research","volume":"21 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142804643","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Water ResearchPub Date : 2024-12-11DOI: 10.1016/j.watres.2024.122965
Harry H. Tolkamp, Roberta (C.H.M.). Hofman-Caris
{"title":"Comment on “Glyphosate contamination in European rivers not from herbicide application?” By M. Schwientek, H. Rügner, S.B. Haderlein, W. Schulz, B. Wimmer, L. Engelbart, S. Bieger, C. Huhn; Water Research Volume 263, 1 October 2024, 122140, page 1-10.","authors":"Harry H. Tolkamp, Roberta (C.H.M.). Hofman-Caris","doi":"10.1016/j.watres.2024.122965","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122965","url":null,"abstract":"<h2>Section snippets</h2><section><section><h2>Use of glyphosate</h2>Schwientek et al. carried out a large meta-analysis of sites in Europe and the USA, and noticed differences in glyphosate and AMPA concentration patterns. They hypothesized that the presence of measured concentrations glyphosate and its transformation product AMPA in WWTP effluent cannot be attributed to the use of glyphosate as a herbicide. For this study they used data over the years 2014 until January 2023. The use of glyphosate as a herbicide in urban settings has been banned in some member</section></section><section><section><h2>Formation of AMPA</h2>AMPA can be formed by microbial degradation of glyphosate in soils and from photo-degradation of amino polyphosphonates in water (Grandcoin et al. 2017, Wang et al. 2020). These authors didn't indicate the formation of glyphosate from amino phosphonates. Biodegradation of phosphonates is not or only slightly possible (Horstmann and Grohmann 1988, Nowack and Baumann 1998, Drzyzga et al. 2017). In a recent paper Riedel et al. (2024) managed to identify a bacterial strain that can use phosphonates</section></section><section><section><h2>Conclusions</h2>Schwientek et al. argue that there should be another source of glyphosate, and that AMPA or other phosphonates may well be converted into glyphosate. However, they do not take into account physical/chemical proof on glyphosate and polyphosphonate degradation and the use of glyphosate as a herbicide in the urban environment during the period they investigated. No analytical or mechanistic data are presented, and their claims contradict scientific findings. They focused more on the number of</section></section><section><section><h2>CRediT authorship contribution statement</h2><strong>Harry H. Tolkamp:</strong> Writing – original draft, Investigation. <strong>Roberta (C.H.M.). Hofman-Caris:</strong> Writing – original draft, Investigation.</section></section><section><section><h2>Declaration of competing interest</h2>The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.</section></section>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"82 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142809872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Water ResearchPub Date : 2024-12-11DOI: 10.1016/j.watres.2024.122955
Hongxing Liu, Xianjun Xie, Yanxin Wang
{"title":"Competitive Adsorption of Arsenate and Phosphate on Hematite Facets: Molecular Insights for Enhanced Arsenic Retention","authors":"Hongxing Liu, Xianjun Xie, Yanxin Wang","doi":"10.1016/j.watres.2024.122955","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122955","url":null,"abstract":"Understanding the competition for adsorption between arsenate and other common oxyanions at mineral-water interfaces is critical for enhancing arsenate retention in the subsurface environment and mitigating exposure risks. This study investigated the competitive adsorption between arsenate and phosphate on hematite facets using batch experiments, together with <em>in-situ</em> infrared spectroscopy, two-dimensional correlation spectroscopy (2D-COS), and <em>ab initio</em> molecular dynamic (AIMD) simulations. This study's findings revealed that hematite exhibited notable selectivity for arsenate over phosphate in both adsorption capacity and rate, with selectivity significantly influenced by the exposed facets of the hematite and reaction concentrations. To wit, the (001) facet exhibited stronger selectivity for arsenate than the (110) facet, and increasing reaction concentration further enhances this selectivity. This selectivity was driven by surface hydroxy structure-mediated complexation, where both surfaces primarily formed stable inner-sphere monodentate complexes with an affinity for arsenate. On the (001) surface, the available <img alt=\"triple bond\" src=\"https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/55/entities/tbnd.gif\" style=\"vertical-align:middle\"/>Fe<sub>2</sub>OH featured two close-spaced iron sites (Fe - Fe ≈ 2.86Å), enabling arsenate to interact with both sites simultaneously, significantly boosting arsenate selectivity. At higher surface loadings, the (110) surface formed partially more selective bidentate binuclear complexes, further enhancing arsenate retention. These findings emphasize the critical role of interfacial complexation, particularly the formation of inner-sphere bidentate complexes and the availability of iron sites, in controlling arsenate retention. By tailoring mineral facets and optimizing reaction conditions to improve iron site availability and promote bidentate complexation, arsenate retention can be significantly enhanced in phosphate-rich aquatic environments, such as rivers and groundwater in agricultural areas.","PeriodicalId":443,"journal":{"name":"Water Research","volume":"12 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142809871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Conversion of coastal wetlands to paddy fields substantially decreases methane oxidation potential and methanotrophic abundance on the eastern coast of China","authors":"Yuling Yang, Weiqi Wang, Qinan Hu, Xiaochen Yao, Wangting Yang, Sile Wen, Haikun Wu, Jinghao Jin, Lidong Shen","doi":"10.1016/j.watres.2024.122962","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122962","url":null,"abstract":"Coastal wetland ecosystems play a key role in the global carbon cycle and climate mitigation. The land conversion of coastal wetlands to paddy fields, an increasingly common practice to feed the growing population, has been shown to dramatically stimulate the methane emissions of (CH<sub>4</sub>). However, the knowledge about how such wetland conversion affects the methane oxidation, a key process regulating methane emissions from coastal wetlands, is nearly unknown. In this study, a space-for-time substitution method was employed to investigate the impact of the conversion of coastal wetlands (dominated by <em>Phragmites</em> or mangrove (<em>Kandelia</em> and <em>Bruguiera</em>)) to paddy fields on the methane oxidation process on the eastern coast of China. Our results showed that the average CH<sub>4</sub> oxidation potential in the converted paddy soils significantly reduced by 28.4% and 29.3%, respectively, and the average abundance of methanotrophic <em>pmo</em>A gene decreased by 77.1% and 81.9%, respectively, compared to the original <em>Phragmites</em> and mangrove soils. Significant changes in the methanotrophic community composition were also found after converting <em>Phragmites</em> and mangrove wetlands to paddy fields. Structural equation modeling analysis suggested that the land conversion significantly affected the CH<sub>4</sub> oxidation potential by changing the soil physicochemical properties (pH, ammonium content, and nitrate content) and methanotrophic abundance. Overall this study showed significant alterations in CH<sub>4</sub> oxidation potential and community composition and abundance of methanotrophs caused by conversion of coastal wetlands to paddy fields, improving the knowledge of the underlying microbial mechanisms of land conversion on methane emissions.","PeriodicalId":443,"journal":{"name":"Water Research","volume":"12 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142804959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Degradation of polyamide nanofiltration membranes by free chlorine and halide ions: kinetics, mechanisms, and implications","authors":"Linyan Yang, Haixiang Yu, Huihui Zhao, Caiping Xia, Qinyu Yu, Xueming Chen, Guomin Cao, Lankun Cai, Shujuan Meng, Chuyang Y. Tang","doi":"10.1016/j.watres.2024.122963","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122963","url":null,"abstract":"The kinetics of polyamide membrane degradation by free chlorine and halide ions (Br<sup>−</sup> and Cl<sup>−</sup>) were innovatively evaluated based on physicochemical properties and filtration performance, using water/solute permeability coefficient in addition to bromide incorporation as important indicators. The reaction rate constants for the reduced water and H<sub>3</sub>BO<sub>3</sub> permeability coefficient were 1-2 orders of magnitude higher at 0–1 h than 1-10 h. N-bromination and bromination-promoted hydrolysis are dominant degradation mechanisms at 0−1 h (reflected by the breakage of hydrogen bond, the increased Ca binding content, and the increased charge density), and ring-bromination further occurs at 1−10 h (reflected by the disappearance or weakening of aromatic amide band and the nearly constant hydrogen bond). The more reactive but less abundant brominating agents (Br<sub>2</sub>O, BrOCl, BrCl, and Br<sub>2</sub>) played significant roles in membrane degradation, contradicting the conventional belief that HOBr is the only reactive species. BrCl at pH 4.0 and BrOCl and Br<sub>2</sub>O at pH 7.0 made significantly higher contributions to membrane degradation than HOBr (>76% vs. <13%). The increased contribution of BrCl and Br<sub>2</sub> with the increased [Cl<sup>−</sup>] and [Br<sup>−</sup>]<sub>ex</sub> (the excess bromide, defined as [Br<sup>−</sup>]<sub>o</sub> − [HOCl]<sub>o</sub> when [Br<sup>−</sup>]<sub>o</sub> > [HOCl]<sub>o</sub>), respectively, was responsible for the greater reduction of water permeability coefficient. The innovative and simple approach developed in this study provides important insights to evaluate and predict membrane degradation.","PeriodicalId":443,"journal":{"name":"Water Research","volume":"62 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142809870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Water ResearchPub Date : 2024-12-10DOI: 10.1016/j.watres.2024.122951
Zi-Yi Zheng, Jing-Xuan Zhou, Zhao-Xing Peng, Hong-Gang Ni
{"title":"Computational simulation of bioaccumulation and trophic transfer of antibiotics mechanisms in aquatic food chain","authors":"Zi-Yi Zheng, Jing-Xuan Zhou, Zhao-Xing Peng, Hong-Gang Ni","doi":"10.1016/j.watres.2024.122951","DOIUrl":"https://doi.org/10.1016/j.watres.2024.122951","url":null,"abstract":"Numerous antibiotics have been detected in aquatic ecosystems and induced severe toxic effects on aquatic organisms. However, mechanisms of bioaccumulation and trophic transfer of antibiotics are not adequately discussed, to the best of our knowledge. In this context, the bidirectional selective effect values (BSEV) and trophic transfer efficiency ratio (TTER) of 24 antibiotics in a simulated food chain (<em>Chlorella sorokiniana</em>-<em>Daphnia magna</em>-<em>Danio rerio</em>) were first calculated to mirror the bioaccumulation and biomagnification. Based on estimates above, the multi-output machine learning (ML) models, including K nearest neighbor (KNN), Support vector machine (SVM), Extremely randomized trees (ERT) and Extreme gradient boosting (XGBoost), were constructed, followed by molecular dynamics (MD) simulation and density functional theory (DFT) calculation to explore the bioaccumulation and biomagnification mechanism. According to our results, sulfonamide antibiotics had greater capacity biomagnification, while <em>β</em>-lactam and tetracycline antibiotics showed opposite results. Meanwhile Cytochromes P450 (CYP450) in <em>Danio rerio</em> played a key role in the food chain. The ERT model exhibited reliable prediction with indicators of R<sup>2</sup> = 0.816, MAE = 0.039, MSE = 0.003, RMSE = 0.053 and MAPE = 8.923. The <em>AATS5s</em> was identified as the most contributing descriptor. The differences in the atomic composition, structure and binding ability to enzymes of antibiotics lead to the differences in their bioaccumulation. Van der Waals interactions (ΔE<sub>vdw</sub>) and non-polar interactions (ΔG<sub>nonpolar</sub>) were the main driving energy for the biometabolism capability of antibiotics. Tetracyclines are the most readily biometabolized, whereas sulfonamides are more difficult to biometabolize due to their low binding capacity and low reactivity.","PeriodicalId":443,"journal":{"name":"Water Research","volume":"37 1","pages":""},"PeriodicalIF":12.8,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142804921","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}