Water ResearchPub Date : 2025-03-13DOI: 10.1016/j.watres.2025.123342
Lei Zheng , Chao Tan , Jiqing Li , Jing Huang , Xiaohong Chen , Feng Xiao , Bikui Zhao
{"title":"Quantitative analysis framework for the benefit-risk feedback system of watershed reservoir groups","authors":"Lei Zheng , Chao Tan , Jiqing Li , Jing Huang , Xiaohong Chen , Feng Xiao , Bikui Zhao","doi":"10.1016/j.watres.2025.123342","DOIUrl":"10.1016/j.watres.2025.123342","url":null,"abstract":"<div><div>The dynamic nature of environmental changes poses significant challenges to watershed management, particularly when there is a lack of objective methodologies for evaluating multiple scenarios within simulations. This deficiency often leads to an inadequate understanding of the benefits and risks associated with reservoir operations, thereby hindering the formulation of scientific decisions. To address the above issues, we have improved the conditional value at risk (ICVaR) and proposed a novel quantitative framework for assessing the complex interplay between benefits and risks. This framework is further enhanced by integrating with the panel vector auto-regression (PVAR), providing a more comprehensive approach to decision-making. Taking the Wudongde, Baihetan, Xiluodu, and Xiangjiaba reservoirs in the lower Jinsha River—collectively known as the Jinxia Reservoir Group—as case studies, a multi-objective optimization operational model is designed to effectively integrate flood control with power generation objectives. The analysis reveals that the flood control and economic operation of the Jinxia Reservoir Group exhibit consistency when encountering floods of design frequency <em>P</em> ≥ 1%. Their competition for the flood-carrying capacity exceeds that for water resources. It is recommended that the focus of joint operation should shift from optimizing water resource allocation to reservoir storage capacity. In terms of universally applicable methodologies, the ICVaR is capable of retaining data fluctuations, effectively leveraging both tail risk and front benefit data. This approach significantly diminishes the evaluation error of operational schemes from 50.16% to below 5%. The quantitative analysis framework adeptly addresses the issue of spurious regression in evaluation indicators, clarifies the feedback response relationship between reservoirs and operational demands, empowers managers to identify key operational nodes and vulnerable links, and facilitates the development of adaptive regulation mechanisms. The findings of this study contribute to evaluating and managing the operational benefits and risks of reservoir groups.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"280 ","pages":"Article 123342"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608104","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 : 2025-03-13DOI: 10.1016/j.watres.2025.123498
Xuelin Wang , Ratul Rehman , Kunpeng Zhang , Kaiming Fan , Airan Hu , Zhong Zhang , Yanling Liu , Shengji Xia , Daqiang Yin , Pan Li
{"title":"Enhancement separation selectivity of mineral ions and perfluorinated and polyfluoroalkyl substances by nanofiltration membrane through hydrogel-assisted interfacial polymerization","authors":"Xuelin Wang , Ratul Rehman , Kunpeng Zhang , Kaiming Fan , Airan Hu , Zhong Zhang , Yanling Liu , Shengji Xia , Daqiang Yin , Pan Li","doi":"10.1016/j.watres.2025.123498","DOIUrl":"10.1016/j.watres.2025.123498","url":null,"abstract":"<div><div>The presence of perfluorinated and polyfluoroalkyl substances (PFAS) in drinking water is a critical concern for water safety and public health. Nanofiltration (NF) membranes have emerged promising technology for the elimination of trace organic contaminants from drinking water, but many previous studies have sacrificed the retention of vital mineral ions in human body in pursuit of efficient removal of PFAS. In this study, hydrogel-assisted interfacial polymerization (IP) strategy was designed to enhance the selectivity of mineral ions over PFAS, optimized pore size and surface characteristics of polyamide layers were obtained by IP process assisted by hydrogel formed by chitosan and glutaraldehyde. This approach facilitated the fabrication of NF membranes with a thinner active layer, enlarged pore size, and a more negatively charged surface. The optimized modified membrane exhibited a remarkable improvement in water permeance (16 LMH/bar, over 200 % than the control membrane) and maintained high rejection rates (>90 %) for PFAS with molecular weights ranging from 214 to 514 Da, while significantly reducing the rejection of Ca<sup>2+</sup> and Mg<sup>2+</sup> ions (<20 %). Density functional theory calculations revealed that all membranes exhibited reduced adsorption energies for PFAS. The treatment of natural surface water indicated the superior rejection selectivity of the modified membrane for mineral ions over natural organic matter, the average gap value of inorganic ions and natural organic matter in modified membranes was 4.6, while the average gap in commercial membranes was 1.6, improved by 2.6 times in selectivity compared to existing commercial membranes. This study offers valuable insights into the targeted enhancement of mineral ions/PFAS selectivity in NF membranes, thereby paving the way of more efficient and sustainable water treatment processes.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"280 ","pages":"Article 123498"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143618576","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 : 2025-03-13DOI: 10.1016/j.watres.2025.123499
Han Wu , Jingquan Wang , Erdeng Du , Tao Liu , Min Liu , Hongguang Guo , Wenhai Chu
{"title":"Concurrent redox reactions for perfluorocarboxylic acids decontamination via UV-activated tryptophan/carbon nanotubes","authors":"Han Wu , Jingquan Wang , Erdeng Du , Tao Liu , Min Liu , Hongguang Guo , Wenhai Chu","doi":"10.1016/j.watres.2025.123499","DOIUrl":"10.1016/j.watres.2025.123499","url":null,"abstract":"<div><div>The contamination and persistence of Perfluorooctanoic Acid (PFOA) in aquatic environments have escalated environmental concerns, driving extensive research into effective decontamination strategies. To enhance the removal efficiency of PFOA via Advanced Reduction Processes (ARP) utilizing UV irradiation of tryptophan (Trp), carbon nanotubes (CNT) were incorporated, resulting in the development of a UV-Trp/CNT system. This novel process demonstrated a significant improvement in PFOA removal kinetics, as well as defluorination and Total Organic Carbon (TOC) reduction, and was effective across a broad spectrum of perfluoroalkyl carboxylic acids (PFCAs). In addition to the advanced reduction mechanism driven by hydrated electrons (<span><math><msubsup><mi>e</mi><mrow><mi>a</mi><mi>q</mi></mrow><mo>−</mo></msubsup></math></span>), quenching experiments, material characterization, and chemical calculations indicated that CNTs facilitated the enrichment of Trp and PFOA, enabling electron transfer from PFOA to Trp via the CNT surface. This established a novel reaction pathway for PFOA oxidation coupled with ARP. The sequential defluorination of -CF₂- groups was facilitated by <span><math><msubsup><mi>e</mi><mrow><mi>a</mi><mi>q</mi></mrow><mo>−</mo></msubsup></math></span>, while the electron transfer mechanism enabled oxidative decarboxylation, electron rearrangement, C<img>C bond cleavage, and carbon chain shortening. These oxidative and reductive processes alternated systematically, advancing the development of a synergistic redox approach for the removal of PFCAs and inspiring further exploration into the use of carbon materials to construct confined domains and catalyze the degradation of PFASs.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"279 ","pages":"Article 123499"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143618578","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 : 2025-03-13DOI: 10.1016/j.watres.2025.123496
Yunyun Li , Hong Li , Xujun Liang , Guoming Lin , Diandou Xu , Yuxi Gao , Lizhong Zhu , Jiating Zhao
{"title":"Crystalline phase regulates transformation and methylation of mercury sulfide nanoparticles in paddy systems","authors":"Yunyun Li , Hong Li , Xujun Liang , Guoming Lin , Diandou Xu , Yuxi Gao , Lizhong Zhu , Jiating Zhao","doi":"10.1016/j.watres.2025.123496","DOIUrl":"10.1016/j.watres.2025.123496","url":null,"abstract":"<div><div>Mercury sulfide nanoparticles (HgS<sub>NPs</sub>) represent an important source of bioavailable mercury (Hg) for microbial methylation in paddy systems, depending on their size and crystalline phases. However, little is known about the phase compositions of HgS<sub>NPs</sub> in Hg-contaminated paddy fields with dynamically changed redox conditions, their transformation, and methylation potential. Applying transmission electron microscopy (TEM) and synchrotron radiation X-ray absorption spectroscopy (SR-XAS), we found β-HgS<sub>NPs</sub> as the predominant Hg species in newly contaminated areas, whereas α-HgS<sub>NPs</sub> dominated in paddies near mining areas. Subsequent incubation assays indicated minimal phase transformation between α-HgS<sub>NPs</sub> and β-HgS<sub>NPs</sub> in simulated paddy systems, suggesting their high stability under natural conditions. Compared to α-HgS<sub>NPs</sub>, β-HgS<sub>NPs</sub> exhibited a higher methylation potential, as evidenced by greater production of methylmercury (MeHg) and elevated levels of Sn(II)-reducible Hg(II), a proxy for bioavailable Hg. Further experiments and density functional theory (DFT) calculations reveal that the higher bioavailability of β-HgS<sub>NPs</sub> is closely linked to their crystalline phases and higher atomic binding energy for Hg<sup>2+</sup> adsorption, as compared to α-HgS<sub>NPs</sub>. This study, for the first time, unravels the significance of the crystalline phase in governing the bioavailability of HgS<sub>NPs</sub> in paddy fields and provides novel insights into the ecological risk of HgS in wetland-like ecosystems.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"279 ","pages":"Article 123496"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143618579","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":"DNA stable isotope probing and metagenomics reveal temperature responses of sulfur-driven autotrophic partial denitrification coupled with anammox (SPDA) system","authors":"Qingteng Gong, Wei Zeng, Xiaojing Hao, Yifei Wang, Yongzhen Peng","doi":"10.1016/j.watres.2025.123494","DOIUrl":"10.1016/j.watres.2025.123494","url":null,"abstract":"<div><div>The sulfur-driven autotrophic partial denitrification coupled with anammox (SPDA) process showed significant advantages in energy conservation and resource recovery in municipal wastewater treatment. However, its application in regions with seasonal temperature fluctuations and high latitudes is challenged by low temperatures. In this study, the feasibility of the SPDA process for treating low-strength municipal wastewater across a wide temperature range (30–10 °C) was systematically investigated. The results demonstrated that thiosulfate-driven autotrophic partial denitrification maintained an efficient nitrate removal rate of 7.82 mg NO<sub>3</sub><sup>-</sup>-N/gVSS/h and a nitrate to nitrite transformation rate of 62.7 % even at temperatures as low as 10 °C. Molecular ecological network and DNA-SIP revealed that dominant sulfur-oxidizing bacteria (SOB) shifted from <em>norank_f_Hydrogenophilaceae</em> and <em>Thiobacillus</em> at higher temperatures (30–20 °C) to <em>Thiobacillus</em> and <em>Sulfurimonas</em> as temperature decreased, thus ensuring the performance of autotrophic partial denitrification and consistent nitrite supply for anammox. Metagenomic analysis showed that the abundance of functional genes related to sulfur conversion increased almost universally, ensuring a stable electron supply for nitrate reduction through sulfur oxidation at low temperatures. The functional genes responsible for nitrate reduction changed from <em>nar</em> genes at higher temperatures to <em>nap</em> genes at lower temperatures, while a decrease in the abundance of <em>hzs</em> and <em>hdh</em> genes corresponding to reduced anammox performance. This study highlights the stable performance of the sulfur-driven autotrophic denitrification at low temperatures and the reliability of coupling with anammox, extending the applicability of SPDA to a broader geographical range.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"280 ","pages":"Article 123494"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608141","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 : 2025-03-13DOI: 10.1016/j.watres.2025.123489
Daoyuan Zu , Jianbo Liu , Heting Wei , Kui Yang , Hailin Tian , Jinxing Ma , Zhifeng Yang
{"title":"Comparative life cycle assessment of Fenton-like systems: Insights into the environmental benefits of reductant-driven strategies","authors":"Daoyuan Zu , Jianbo Liu , Heting Wei , Kui Yang , Hailin Tian , Jinxing Ma , Zhifeng Yang","doi":"10.1016/j.watres.2025.123489","DOIUrl":"10.1016/j.watres.2025.123489","url":null,"abstract":"<div><div>Reductant-driven Fenton-like advanced oxidation processes (AOPs) offer the potential to reduce transition metal and oxidant consumption, but the environmental implications of introducing reductants remain unclear. This study employs life cycle assessment (LCA) to evaluate the environmental impacts of reductant-driven Fenton-like systems as an alternative to conventional AOP. Five distinct Fenton-like systems were investigated, and their corresponding life cycle inventories compiled following systematic optimization of operating parameters. Results demonstrate that introducing reductant shifts environmental hotspots from oxidants to the added reductants. Commodity chemical reductants (hydroxylamine and ascorbic acid) significantly reduce energy consumption and environmental damage due to economies of scale. Their per unit Cumulative Energy Demand (CED) and environmental damage value are two orders of magnitude lower than those of specialty chemical reductants (10.31 and 8.93 MJ g<sup>−1</sup> MXene and MoS<sub>2</sub>). Thus, novel catalysts, potentially associated with high energy consumption and toxic byproducts, require careful evaluation of their catalytic efficiency and unit environmental impact to determine overall environmental benefits. Scaling up chemical production, adopting regeneration strategy and transitioning to renewable energy sources represent key strategies for further environmental improvement. This study provides a quantitative framework for assessing the environmental performance of alternative Fenton-like systems, informing the design of more environmentally sustainable water purification technologies.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"279 ","pages":"Article 123489"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608139","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 : 2025-03-13DOI: 10.1016/j.watres.2025.123495
Yongkai Xu, Shuang Hao, Dingxian Jia, Yiwen Qin, Jianxiao Wang, Jie Gao, Jun Xiao, Yunxia Hu
{"title":"Carboxyl-free polyamide reverse osmosis membrane with sustainable anti-fouling performance in treating industrial coke wastewater","authors":"Yongkai Xu, Shuang Hao, Dingxian Jia, Yiwen Qin, Jianxiao Wang, Jie Gao, Jun Xiao, Yunxia Hu","doi":"10.1016/j.watres.2025.123495","DOIUrl":"10.1016/j.watres.2025.123495","url":null,"abstract":"<div><div>Carboxyl groups in polyamide (PA) reverse osmosis (RO) membrane contribute significantly to fouling and scaling, hindering the sustainable operation of RO in practical applications. Herein, we developed a novel interfacial polymerization (IP) strategy to finely engineer the molecular structure of PA with no carboxyl groups, and to significantly enhance RO membrane fouling/scaling-resistance. During IP, trimesoyl chloride (TMC) at the interface was consumed completely by the diffused m-phenylenediamine (MPD) and glycerol (GLY) under the assistance of benzalkonium chloride (BAC) surfactant. The fabricated RO membrane with no carboxyl groups exhibits sustainable anti-fouling performance with low flux decline ratios and high flux recovery ratios during the five cycles of fouling and cleaning when treating real coke wastewater, surpassing the reported anti-fouling membranes and the renowned commercial fouling-resistant RO membrane (DuPont FilmTec™ CR100). This work provides some insights to precisely tailor the molecular structure of PA RO membrane with sustainable anti-fouling performance.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"280 ","pages":"Article 123495"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143608140","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 : 2025-03-13DOI: 10.1016/j.watres.2025.123497
Qiya Sun , Dunjie Li , Yunpeng He , Qian Ping , Lin Wang , Yongmei Li
{"title":"Improved anaerobic digestion of waste activated sludge under ammonia stress by nanoscale zero-valent iron/peracetic acid pretreatment and hydrochar regulation: Insights from multi-omics analyses","authors":"Qiya Sun , Dunjie Li , Yunpeng He , Qian Ping , Lin Wang , Yongmei Li","doi":"10.1016/j.watres.2025.123497","DOIUrl":"10.1016/j.watres.2025.123497","url":null,"abstract":"<div><div>This study developed a novel strategy combining a nanoscale zero-valent iron (nZVI)/peracetic acid (PAA) pretreatment and hydrochar regulation to enhance anaerobic digestion of waste activated sludge (WAS) under ammonia-stressed conditions. The strategy significantly enhanced methane production at ammonia concentrations below 3000 mg/L, with the regulation groups (AN3000/REG) achieving a 50.1 % increase in cumulative methane yield. Metagenomic analysis demonstrated a 14.2 % enrichment of key functional microorganisms, including syntrophic fatty acid-oxidizing bacteria and hydrogenotrophic methanogens, in the AN3000/REG groups. Some of them promote the conversion of butyrate and valerate to acetate through the upregulation of key genes in the fatty acid β-oxidation pathway, thereby supplying sufficient substrates for acetoclastic methanogenesis. Beyond enhancing acetoclastic methanogenesis, the AN3000/REG groups exhibited significant upregulation of other metabolic pathways, with a 34.2 % increase in syntrophic acetate oxidation-hydrogenotrophic methanogenesis genes and a 17.1 % increase in methanol/methylotrophic methanogenesis-related genes. These findings were further validated by the metatranscriptomic and metaproteomic combination analyses. Furthermore, the AN3000/REG groups exhibited a significant enhancement in direct interspecies electron transfer, with functional microbes (e.g., <em>Geobacter, Methanosarcina</em>, and <em>Methanobacterium</em>), pili, and cytochrome c showing significant increases of 1.38-fold, 12.7-fold, and 5.6-fold, respectively. This might be due to the synergistic effects of nZVI and hydrochar in the regulation groups. Additionally, metabolomic analyses revealed that the regulation strategy improved the microbial adaptability to ammonia stress by modulating metabolic products, such as alkaloids. Our study not only provides a promising strategy for alleviating ammonia inhibition during the anaerobic digestion of WAS but also provides a strong basis for understanding the underlying mechanism under ammonia-stressed conditions.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"279 ","pages":"Article 123497"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143618582","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 : 2025-03-13DOI: 10.1016/j.watres.2025.123500
Zhipeng Yin , Min Zhang , Runzeng Liu , Yong Cai
{"title":"Explainable machine learning models enhance prediction of PFAS bioactivity using quantitative molecular surface analysis-derived representation","authors":"Zhipeng Yin , Min Zhang , Runzeng Liu , Yong Cai","doi":"10.1016/j.watres.2025.123500","DOIUrl":"10.1016/j.watres.2025.123500","url":null,"abstract":"<div><div>The extensive use of per- and polyfluoroalkyl substances (PFAS) in industrial and consumer products poses health risks due to their toxicity. Computational toxicology approaches, particularly quantitative structure-activity relationship (QSAR) models are essential for predicting PFAS bioactivity. However, established QSAR models including machine learning-based ones with traditional molecular descriptors such as constitutional, topological, and geometric descriptors, have limited predictive capability and interpretability. Herein, we proposed a novel machine learning approach that leverages quantitative molecular surface analysis (QMSA) of molecular electrostatic potential. Using QMSA descriptors, five machine learning models (e.g., random forest) achieved outstanding performance, with best accuracy of 0.950 ± 0.017, AUC-ROC of 0.938 ± 0.012, F1-score of 0.734 ± 0.024, and MCC of 0.684 ± 0.111 for five targets (tyrosyl-DNA phosphodiesterase 1 in the absence/presence of camptothecin, ATXN2 protein, transcription factor SMAD3, and transcription factor NRF2), which outperform previously reported models. SHAP analyses revealed that estimated density, molecular volume, positive surface area, and nonpolar surface area were the most important descriptors. These descriptors were deeply involved in PFAS binding to target proteins via non-covalent interactions as evidenced by molecular docking and molecular dynamics simulations. Our results demonstrated that QMSA descriptors-based machine learning models are capable of predicting PFAS toxicity with extraordinary performance and interpretability. This study provides a novel machine learning framework for the high-throughput and cost-effective screening of high-risk emerging PFAS in aquatic environments. By identifying the contaminants that should be prioritized for regulation and treatment among the growing number of PFAS, our work aids in water quality monitoring and risk assessment, and guides decision-making in aquatic environmental management. Furthermore, this work enhances our understanding of the molecular mechanisms involved in PFAS bioactivity.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"280 ","pages":"Article 123500"},"PeriodicalIF":11.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143618577","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":"Antibiotics shape the core microbial community distribution between floc and biofilm in an endogenous partial denitrification system: Insight from metabolic pathway","authors":"Kai-Yue Dong, Chao-Xi Yang, Jin-Luo Pang, Rong-Rong Chang, Ke-Yu Chen, Wei Yao, Bao-Cheng Huang, Ren-Cun Jin","doi":"10.1016/j.watres.2025.123491","DOIUrl":"10.1016/j.watres.2025.123491","url":null,"abstract":"<div><div>The response mechanism of microorganisms in partial denitrification (PD) system under antibiotic stress, particularly microbial energy metabolism and electron transfer, remain inadequately understood. This knowledge gap hinders the establishment of ecological links between microbial dynamics and macro-level reactor performance. To address this, moving bed biofilm reactors were employed to investigate the dynamic changes of microbial community and metabolism under sulfadiazine (SDZ) and ciprofloxacin (CIP) stress. Results showed that dosing 2 mg/L SDZ or CIP accelerated nitrite accumulation, achieving this milestone 15 days earlier than in the control group. At the end of the operational phase, nitrate removal efficiencies reached 90.3 ± 18.3 % (Control), 83.5 ± 16.2 % (SDZ-treated) and 93.9 ± 12.4 % (CIP-treated), with nitrate-to nitrite-transformation rates of 61.3 ± 12.7 %, 65.6 ± 13.1 % and 58.0 ± 21.2 %, respectively. The abundances of energy supply related genes, i.e., <em>suc</em>C and <em>PK</em> were higher in the CIP-treated group, while those in the other two groups were similar. The promoted tricarboxylic acid cycle and glycolysis led to NADH and ATP accumulation, accelerating nitrogen metabolism and benefiting early nitrite accumulation in the antibiotic-stressed system. More importantly, increasing antibiotics concentration from 2 mg/L to 4 mg/L induced selective migration of <em>Thauera</em> from floc to biofilm (abundance in floc reduced to < 2.01 %). Metagenomic sequencing indicated that the higher abundance of <em>nar</em>GHI in biofilms, compared to flocs, was crucial for maintaining stable PD performance under antibiotic stress. The electron transport related genes, such as <em>IDH1, DLD</em> and <em>DLAT</em>, were more abundant in biofilms than in flocs after SDZ and CIP addition. These findings provide a theoretical basis for understanding the response mechanism of PD consortia to antibiotic.</div></div>","PeriodicalId":443,"journal":{"name":"Water Research","volume":"280 ","pages":"Article 123491"},"PeriodicalIF":11.4,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143599415","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}