Journal of Hazardous Materials最新文献

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Environmental Media–Based Microbial Source Tracking Enables Source Identification of Antimicrobial Resistance in Urban Rivers 基于环境介质的微生物源跟踪使城市河流中抗生素耐药性的来源识别成为可能
IF 13.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-03 DOI: 10.1016/j.jhazmat.2026.144103
Muhammad Adnan Sabar, Than Van Huy, Yoshinori Sugie, Hiroyuki Wada, Bo Zhao, Norihisa Matsuura, Masaru Ihara, Toru Watanabe, Hiroaki Tanaka, Ryo Honda
{"title":"Environmental Media–Based Microbial Source Tracking Enables Source Identification of Antimicrobial Resistance in Urban Rivers","authors":"Muhammad Adnan Sabar, Than Van Huy, Yoshinori Sugie, Hiroyuki Wada, Bo Zhao, Norihisa Matsuura, Masaru Ihara, Toru Watanabe, Hiroaki Tanaka, Ryo Honda","doi":"10.1016/j.jhazmat.2026.144103","DOIUrl":"https://doi.org/10.1016/j.jhazmat.2026.144103","url":null,"abstract":"Urban rivers receiving treated wastewater remain hotspots for antimicrobial resistance genes (ARGs), yet quantitative source attribution remains challenging. Conventional microbial source tracking (MST) cannot distinguish ARG contributions from treated effluent, untreated sewage, and environmental reservoirs such as sediments. Here, we developed an environmental media-based MST (EM-MST) framework integrating source-enriched microbial markers to quantify ARG sources in an urban river impacted by two wastewater treatment plants (WWTPs) and combined sewer overflow (CSO). From fifteen screened markers, NOB-16S (effluent-enriched nitrite-oxidizing bacteria), <ce:italic>dsrA</ce:italic> (sediment-enriched sulfate-reducing bacteria), and crAssphage (sewage-associated) were selected using qPCR validation and multivariate analysis. Combined with shotgun metagenomic profiling of 676 ARGs and a non-negative least squares mixing model, these markers enabled source attribution. During dry weather, WWTP effluent accounted for the largest source proportion (81.5–93.1%), with efflux pump, sulfonamide, macrolide, and aminoglycoside ARGs. During the sampled CSO event, untreated sewage accounted for 91%–100% of the estimated source contribution, delivering β-lactam, macrolide–lincosamide–streptogramin, and tetracycline ARGs associated with gut microbiota. River sediments showed greater resistome similarity to WWTP effluent, consistent with an effluent-associated ARG reservoir, while the estimated sediment contribution remained minor (3.0 ± 5.3%). The EM-MST enables quantitative differentiation of ARG sources in wastewater-impacted urban rivers.","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"16 1","pages":""},"PeriodicalIF":13.6,"publicationDate":"2026-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149374488","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}
引用次数: 0
Engineering the electronic structure of LaCoO3 nanofibers via Cu doping for efficient electrocatalytic ammonia synthesis 利用Cu掺杂设计LaCoO3纳米纤维的电子结构,用于高效电催化合成氨
IF 13.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-02 DOI: 10.1016/j.jhazmat.2026.144099
Bingyan Shi, Mingze Xia, Siqi Zhang, Cheng Fan, Shengji Tian, Chade Lv, Xiaofeng Lu
{"title":"Engineering the electronic structure of LaCoO3 nanofibers via Cu doping for efficient electrocatalytic ammonia synthesis","authors":"Bingyan Shi, Mingze Xia, Siqi Zhang, Cheng Fan, Shengji Tian, Chade Lv, Xiaofeng Lu","doi":"10.1016/j.jhazmat.2026.144099","DOIUrl":"https://doi.org/10.1016/j.jhazmat.2026.144099","url":null,"abstract":"Electrocatalytic nitrate reduction reaction (NO<ce:inf loc=\"post\">3</ce:inf>RR) to ammonia is a promising alternative to the Haber-Bosch process, but suffers from slow kinetics, complex mechanism, and competing reactions. In this work, B-site Cu-doped LaCoO<ce:inf loc=\"post\">3</ce:inf> (ABO<ce:inf loc=\"post\">3</ce:inf>-type) perovskite nanofibers (NFs) are successfully fabricated through a high-voltage electrospinning-calcination technique for NO<ce:inf loc=\"post\">3</ce:inf>RR. The optimized 5% Cu-LaCoO<ce:inf loc=\"post\">3</ce:inf> NFs catalyst exhibits an outstanding Faradaic efficiency (FE) amounting to 98.7 ± 0.5% under –0.483<ce:hsp sp=\"0.25\"></ce:hsp>V <ce:italic>vs.</ce:italic> RHE. An NH<ce:inf loc=\"post\">3</ce:inf> generation rate of 27.6 ± 0.6<ce:hsp sp=\"0.25\"></ce:hsp>mg<ce:hsp sp=\"0.25\"></ce:hsp>cm⁻<ce:sup loc=\"post\">2</ce:sup> h⁻<ce:sup loc=\"post\">1</ce:sup> is recorded at –0.683<ce:hsp sp=\"0.25\"></ce:hsp>V <ce:italic>vs.</ce:italic> RHE, significantly exceeding that of pristine LaCoO<ce:inf loc=\"post\">3</ce:inf> NFs. Moreover, when employed as the cathode in an assembled aqueous cell, the catalyst delivers a peak power density of 5.58<ce:hsp sp=\"0.25\"></ce:hsp>mW<ce:hsp sp=\"0.25\"></ce:hsp>cm⁻<ce:sup loc=\"post\">2</ce:sup> and shows reasonable long-term charge-discharge stability. Through physicochemical analyses and density functional theory (DFT) computations, it is demonstrated that substituting Cu at the B‑site of LaCoO<ce:inf loc=\"post\">3</ce:inf> enhances orbital mixing between Cu 3d and O 2p states, tunes the adsorption behavior of Co, and modifies the electronic configuration of LaCoO<ce:inf loc=\"post\">3</ce:inf>, thereby lowering the activation barrier for NO<ce:inf loc=\"post\">3</ce:inf>RR. This work presents an innovative strategy for designing advanced electrocatalysts capable of both NH<ce:inf loc=\"post\">3</ce:inf> electrosynthesis and power generation, offering a promising route toward sustainable energy conversion.","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"64 1","pages":""},"PeriodicalIF":13.6,"publicationDate":"2026-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149374281","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}
引用次数: 0
Environmental effects of biodegradable microplastics in cadmium-contaminated soil and their regulation on cadmium bioavailability 镉污染土壤中可生物降解微塑料的环境效应及其对镉生物有效性的调控
IF 10.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-01 Epub Date: 2026-10-19 DOI: 10.1016/j.jhazmat.2026.143946
Xu Qin, Qingqing Huang, Lijie Zhao, Yuebing Sun
{"title":"Environmental effects of biodegradable microplastics in cadmium-contaminated soil and their regulation on cadmium bioavailability","authors":"Xu Qin,&nbsp;Qingqing Huang,&nbsp;Lijie Zhao,&nbsp;Yuebing Sun","doi":"10.1016/j.jhazmat.2026.143946","DOIUrl":"10.1016/j.jhazmat.2026.143946","url":null,"abstract":"<div><div>Biodegradable microplastics (BMPs) residues in soil are becoming increasingly prevalent; however, their effects on cadmium (Cd) bioavailability and toxicity in contaminated soils remain poorly understood. A pot experiment was conducted to investigate the effects of four typical BMPs—polylactic acid (PLA), poly(butylene adipate-co-terephthalate) (PBAT), polybutylene succinate (PBS), and polycaprolactone (PCL) on soil physicochemical properties, Cd speciation, pak choi growth, antioxidant responses, and rhizobacterial community structure in Cd-contaminated acidic soil. Results demonstrated that BMPs regulated Cd behavior through dual abiotic (pH, zeta potential, electrical conductivity) and biotic (microbial community restructuring) pathways, with effects highly dependent on BMPs type. PBAT elevated soil pH, increased negative zeta potential, reduced shoot Cd accumulation, alleviated oxidative stress, and enhanced bacterial diversity with enrichment of Cd-immobilising taxa. Conversely, PLA, PBS, and PCL decreased soil pH, increased Cd availability and plant Cd uptake, aggravated lipid peroxidation and leaf tissue damage, and inhibited antioxidant enzyme activity. PLA broadly suppressed soil enzyme activity, whereas PCL reduced bacterial richness and enriched Cd-mobilising taxa. These findings demonstrate that BMPs exert species-specific regulation on Cd fate through combined modifications of soil physicochemical properties and reshaping of functional microbial communities, highlighting the need for risk differentiation when introducing biodegradable plastics into metal-contaminated farmlands.</div></div>","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"518 ","pages":"Article 143946"},"PeriodicalIF":10.6,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225679","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}
引用次数: 0
Empowered electron transfer behavior mediated by iron/sulfur cycling drives synergistic transformation of nitrogen and PFOA in constructed wetlands: Overlooked abiotic and biotic mechanisms 人工湿地中由铁/硫循环介导的电子转移行为驱动氮和PFOA的协同转化:被忽视的非生物和生物机制
IF 10.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-01 Epub Date: 2026-10-17 DOI: 10.1016/j.jhazmat.2026.143934
Xiuwen Qian, Juan Huang, Jin Xu, Yiren Gao, Shiyu Shan, Zhishui Liang, Yuanyan Zhang
{"title":"Empowered electron transfer behavior mediated by iron/sulfur cycling drives synergistic transformation of nitrogen and PFOA in constructed wetlands: Overlooked abiotic and biotic mechanisms","authors":"Xiuwen Qian,&nbsp;Juan Huang,&nbsp;Jin Xu,&nbsp;Yiren Gao,&nbsp;Shiyu Shan,&nbsp;Zhishui Liang,&nbsp;Yuanyan Zhang","doi":"10.1016/j.jhazmat.2026.143934","DOIUrl":"10.1016/j.jhazmat.2026.143934","url":null,"abstract":"<div><div>In this study, enhanced dynamic ammonium, nitrate (NO<sub>3</sub><sup>-</sup>-N), and total nitrogen (TN) removal reaching 85.87–99.35%, 61.31–99.45%, and 74.61–98.48% were observed in biochar-pyrite (BCP) amended constructed wetland. Among them NO<sub>3</sub><sup>-</sup>-N and TN were significantly higher than both control and individual biochar (BC) group. Perfluorooctanoic acid (PFOA) removal efficiency was 74.05–92.58% by BCP amendment, with higher defluorination rate and lower short-chain products accumulation. Increased activity of nitrate/nitrite reductase caused improved denitrification process in BCP system, which could result from enrichment of autotrophic denitrifying bacteria (like <em>Pseudomonas</em>, <em>Thiobacillus</em>, and <em>Gallionella</em>) and promotion of most genes involved in nitrogen/iron/sulfur metabolism. Facilitated redox cycles of iron/sulfur increased electron transfer system activity by 14.03–261.60% and 9.06–93.53% compared to control and single BC system, with higher activity of enzymes related to electron transport chain and encoding genes. Meanwhile, 1.72–3.79 folds enrichment of electroactive bacteria in BCP layer increased extracellular electron transfer (EET) efficiency. In mechanism, both reactive oxygen species mediated degradation and accelerated EET might enhance PFOA mineralization. This work offered a promising technique for synergic removal of nitrogen and PFOA in secondary effluent of WWTPs, which supplied novel insights on abiotic/biotic PFOA degradation mechanisms mediated by iron/sulfur cycling.</div></div>","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"518 ","pages":"Article 143934"},"PeriodicalIF":10.6,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149236148","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}
引用次数: 0
Combined exposure to polyethylene microplastics, copper, and Di(2-Ethylhexyl) phthalate reconfigures component-specific internal exposure profiles and triggers cross-level biological responses in earthworms 复合暴露于聚乙烯微塑料、铜和二(2-乙基己基)邻苯二甲酸酯重新配置了特定成分的内部暴露谱,并引发了蚯蚓的跨水平生物反应。
IF 10.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-01 Epub Date: 2026-10-18 DOI: 10.1016/j.jhazmat.2026.143945
Lei Chen, Kangjun Zeng, Ting Li, Yining Wu, He Wang
{"title":"Combined exposure to polyethylene microplastics, copper, and Di(2-Ethylhexyl) phthalate reconfigures component-specific internal exposure profiles and triggers cross-level biological responses in earthworms","authors":"Lei Chen,&nbsp;Kangjun Zeng,&nbsp;Ting Li,&nbsp;Yining Wu,&nbsp;He Wang","doi":"10.1016/j.jhazmat.2026.143945","DOIUrl":"10.1016/j.jhazmat.2026.143945","url":null,"abstract":"<div><div>Microplastics, metals, and plastic additives commonly coexist in soils, but how their interactions reconfigure internal exposure and relate to biological responses across multiple levels We exposed <em>Eisenia fetida</em> to polyethylene microplastics (PE), copper (Cu), and di(2-ethylhexyl) phthalate (DEHP) singly and in binary and ternary combinations, integrating internal exposure, organismal phenotypes, redox biomarkers, histopathology, gut microbiota, and untargeted metabolomics. Combined exposure reconfigured rather than uniformly increased internal exposure: under ternary exposure, whole-body Cu decreased from 17.96 to 10.34 mg kg⁻¹ , whereas DEHP increased from 2735.76 to 8523.19 μg kg⁻¹ , while gut-retained PE varied among mixtures. Ternary exposure produced the strongest organismal effects, with mortality reaching 34%, body-weight loss 18.16%, reproductive and locomotor impairment, and ROS increasing 4.9-fold over the control. Gut bacterial responses were contaminant-specific: PE increased Chao1 richness from 1808 to 2579, while community composition differed among treatments (PERMANOVA, R² = 0.482, <em>P</em> = 0.001) and assembly shifted markedly under PE + DEHP and DEHP + Cu. Predicted microbial functions differed among treatments (R² = 0.525), with internal PE and Cu burdens significantly associated with KO profiles. Metabolomics identified 100, 66, and 124 candidate metabolites under PE, Cu, and DEHP, respectively, while Cu showed the clearest FDR-supported pathway enrichment. These findings reveal component-specific internal exposure linked to host, microbial, and metabolic responses.</div></div>","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"518 ","pages":"Article 143945"},"PeriodicalIF":10.6,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225688","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}
引用次数: 0
Slow Mn(II) oxidation by chloramine under various conditions: Implication for controlling Mn deposition in drinking water distribution systems 氯胺在不同条件下缓慢氧化Mn(II):对控制饮用水分配系统中Mn沉积的意义
IF 10.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-01 Epub Date: 2026-10-22 DOI: 10.1016/j.jhazmat.2026.143915
Yue Zhou, Jiahao Hou, Yaxuan Feng, Baoyou Shi, Guiwei Li
{"title":"Slow Mn(II) oxidation by chloramine under various conditions: Implication for controlling Mn deposition in drinking water distribution systems","authors":"Yue Zhou,&nbsp;Jiahao Hou,&nbsp;Yaxuan Feng,&nbsp;Baoyou Shi,&nbsp;Guiwei Li","doi":"10.1016/j.jhazmat.2026.143915","DOIUrl":"10.1016/j.jhazmat.2026.143915","url":null,"abstract":"<div><div>Chloramine (NH<sub>2</sub>Cl) has been observed to result in substantially lower MnO<sub>x</sub> deposits in drinking water pipes compared to chlorine, yet the underlying chemical mechanisms and its applicability under various water conditions remain unclear. Here, by integrating thermodynamic analysis with batch experiments, we demonstrated that Mn(II) oxidation by NH<sub>2</sub>Cl was intrinsically slow under various drinking water conditions. Thermodynamic calculations showed that both the absolute Gibbs free energy change and overall redox potential for Mn(II) oxidation by NH<sub>2</sub>Cl were substantially lower than those for free chlorine, fundamentally limiting the driving force of Mn(II) oxidation. Kinetic experiments showed that the homogeneous oxidation of Mn(II) by NH<sub>2</sub>Cl (1, 4, and 8 mg/L) proceeded very slowly. Notably, Mn(II) adsorption-oxidation experiments revealed that although MnO<sub>x</sub> could adsorb Mn(II), it exhibited no significant catalytic capacity for Mn(II) oxidation by NH<sub>2</sub>Cl, as confirmed by SEM images showing no further MnO<sub>x</sub> growth on the particle surface. XPS showed that Mn(III) dominated in chloramine-formed MnO<sub>x</sub>, whereas Mn(IV) dominated in chlorine-formed MnO<sub>x</sub>. Moreover, Cu(II), Pb(II), and elevated pH, which can promote Mn(II) oxidation by free chlorine, were ineffective in NH<sub>2</sub>Cl systems. These findings demonstrated that Mn(II) oxidation by NH<sub>2</sub>Cl was kinetically slow under varying water quality and pipe conditions, supporting chloramination for MnO<sub>x</sub> deposit control even in drinking water distribution systems containing existing MnO<sub>x</sub> deposits or metal pipe surfaces.</div></div>","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"518 ","pages":"Article 143915"},"PeriodicalIF":10.6,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149232898","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}
引用次数: 0
Ag-SnO2 nanofibers with lattice oxygen activation for high performance triethylamine gas sensor 晶格氧活化Ag-SnO2纳米纤维用于高性能三乙胺气体传感器。
IF 10.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-01 Epub Date: 2026-10-12 DOI: 10.1016/j.jhazmat.2026.143888
Lihao Lv, Wei Cao, Kairui Liu, Chong Li, Jingfeng Wang, Lei Guo, Zhijun Ding, Peichang Shi, Chun Li, Puhong Wang, Lingmin Yu
{"title":"Ag-SnO2 nanofibers with lattice oxygen activation for high performance triethylamine gas sensor","authors":"Lihao Lv,&nbsp;Wei Cao,&nbsp;Kairui Liu,&nbsp;Chong Li,&nbsp;Jingfeng Wang,&nbsp;Lei Guo,&nbsp;Zhijun Ding,&nbsp;Peichang Shi,&nbsp;Chun Li,&nbsp;Puhong Wang,&nbsp;Lingmin Yu","doi":"10.1016/j.jhazmat.2026.143888","DOIUrl":"10.1016/j.jhazmat.2026.143888","url":null,"abstract":"<div><div>TEA is a highly flammable and neurotoxic volatile organic compound; prolonged exposure can lead to emphysema and even immediate death, making the development of rapid, highly responsive TEA gas sensors an urgent priority. Although tin dioxide (SnO<sub>2</sub>)-based sensors have been extensively studied, they suffer from low sensitivity and high operating temperatures. In this study, silver-loaded tin dioxide nanofibers (Ag-SnO<sub>2</sub> NFs) with a porous hollow structure were fabricated using electrospinning combined with in-situ reduction technology. The Schottky junction at the Ag-SnO<sub>2</sub> interface triggers interfacial electron redistribution, thereby activating lattice oxygen (O<sub>L</sub>) in SnO<sub>2</sub> and converting it into adsorbed oxygen species, which enhances the gas-sensing performance for TEA. At 200℃, the AS-2 sensor exhibited a response value of 2163.6 for 100 ppm of TEA, which is 79 times that of pure SnO<sub>2</sub>, and demonstrated fast response and recovery times (48 s/44 s). In situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) and density functional theory (DFT) calculations further elucidated this mechanism. This study provides a new mechanistic insight into how noble metal modification activates lattice oxygen and converts it into adsorbed oxygen to enhance gas sensing performance, offering rational design principles for advanced gas sensors targeting harmful volatile compounds.</div></div>","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"518 ","pages":"Article 143888"},"PeriodicalIF":10.6,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149225678","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}
引用次数: 0
Interpretable QSPR modeling of PFAS endpoints via transformer-driven SMILES-to-molecular descriptor learning 通过变压器驱动的smile -to-molecular descriptor学习的PFAS端点的可解释QSPR建模
IF 10.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-01 Epub Date: 2026-10-15 DOI: 10.1016/j.jhazmat.2026.143926
ChanHyeok Jeong, SangYoun Kim, TaeYong Woo, NaYeong Jeon, SeonJu Kim, ChangKyoo Yoo, SungKu Heo
{"title":"Interpretable QSPR modeling of PFAS endpoints via transformer-driven SMILES-to-molecular descriptor learning","authors":"ChanHyeok Jeong,&nbsp;SangYoun Kim,&nbsp;TaeYong Woo,&nbsp;NaYeong Jeon,&nbsp;SeonJu Kim,&nbsp;ChangKyoo Yoo,&nbsp;SungKu Heo","doi":"10.1016/j.jhazmat.2026.143926","DOIUrl":"10.1016/j.jhazmat.2026.143926","url":null,"abstract":"<div><div>A data-centric and interpretable Quantitative structure–property relationship (QSPR) framework was developed for four Per- and polyfluoroalkyl substances (PFAS) endpoints (i.e., LC<sub>50</sub>, log BCF, log K<sub>OA</sub>, and log K<sub>OW</sub>) with molecular- and descriptor-level interpretation of prediction behavior. First, PFAS endpoint datasets were collected while molecular descriptors and tokenized SMILES sequences were integrated for descriptor imputation. Descriptor redundancy was then reduced through statistical feature selection, and MissTransformer reconstructed missing descriptor values from latent structural information encoded in SMILES. Finally, explainable AI (XAI) analysis was applied to interpret chemical descriptor contributions to PFAS endpoint prediction. As a result, MissTransformer increased the number of descriptor-complete compounds available for QSPR modeling by 133.71% for log BCF data. Among the endpoint prediction models, the data-centric XGB model showed the best performance for log K<sub>OW</sub> prediction, with R<sup>2</sup> and Q<sup>2</sup><sub>LMO</sub> values of 0.976 and 0.775, respectively. Interpretation results showed that hydrophobicity-related descriptors and fluorine atoms strongly contributed to log K<sub>OW</sub> prediction, whereas global structural descriptors related to molecular size and steric effects were important for log BCF prediction. The proposed framework can be used to prioritize data-poor PFAS compounds for further testing, monitoring, and risk-based environmental management.</div></div>","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"518 ","pages":"Article 143926"},"PeriodicalIF":10.6,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149236151","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}
引用次数: 0
Flow-through filter divided electrolytic cell enables highly efficient water purification via spatiotemporal alteration in electrocatalytic ozonation processes 通过过滤分离的电解池,通过电催化臭氧化过程的时空变化,实现高效的水净化
IF 10.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-01 Epub Date: 2026-10-15 DOI: 10.1016/j.jhazmat.2026.143916
Runze Liu, Xingyu Fan, Mengying Yan, Hongbin Xu, Long Huang, Yingke Fang, Yuan Li, Huiying Yang, Guoqiang Li
{"title":"Flow-through filter divided electrolytic cell enables highly efficient water purification via spatiotemporal alteration in electrocatalytic ozonation processes","authors":"Runze Liu,&nbsp;Xingyu Fan,&nbsp;Mengying Yan,&nbsp;Hongbin Xu,&nbsp;Long Huang,&nbsp;Yingke Fang,&nbsp;Yuan Li,&nbsp;Huiying Yang,&nbsp;Guoqiang Li","doi":"10.1016/j.jhazmat.2026.143916","DOIUrl":"10.1016/j.jhazmat.2026.143916","url":null,"abstract":"<div><div>Emerging contaminants with contrasting electronic structures respond differently to molecular ozone (O<sub>3</sub>) and hydroxyl radicals (•OH), yet conventional electro-peroxone systems mainly exploit cathodic O<sub>3</sub> activation while leaving the acidic anodic chamber underutilized. Here, a hydrophilic carbon-fiber-membrane-divided, single-pass flow-through GF/EP reactor was developed to convert the anodic chamber into an active O<sub>3</sub>-preserving oxidation zone and regulate oxidant exposure by reversing the influent direction. In the cathode-to-anode (C-A) configuration, upstream H<sub>2</sub>O<sub>2</sub>/HO<sub>2</sub><sup>-</sup>-mediated O<sub>3</sub> activation increased the apparent •OH exposure to 0.59 × 10<sup>−10</sup> M s, achieving 96.0% ibuprofen (electron-deficient contaminant) removal with a k<sub>obs</sub> of 0.101 min<sup>−1</sup>, compared with 82.3% and 0.076 min<sup>−1</sup> in A-C. Conversely, the upstream acidic anodic region in A-C preserved molecular O<sub>3</sub> and promoted selective electrophilic oxidation of electron-rich contaminants, yielding 99% benzotriazole removal with a k<sub>obs</sub> of 0.103 min<sup>−1</sup>. Product identification and DFT calculations revealed configuration-dependent pathways and toxicity evolution. Matching influent direction with contaminant reactivity reduced the specific energy consumption for ibuprofen mineralization to 0.16 kWh g<sup>−1</sup>. The system also maintained over 80% ibuprofen removal and achieved 47% COD removal in secondary effluent. These results establish flow-direction-regulated oxidant sequencing as a simple and energy-efficient strategy for treating chemically diverse contaminants.</div></div>","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"518 ","pages":"Article 143916"},"PeriodicalIF":10.6,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149236170","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}
引用次数: 0
Biocomposite based on alginate hydrosphere immobilized with Pseudomonas psychrotolerans for highly selective recovery of Ce-group rare earth elements from mine wastewater 耐冷假单胞菌固定化海藻酸盐水圈的生物复合材料高选择性回收矿山废水中ce族稀土元素
IF 10.6 1区 环境科学与生态学
Journal of Hazardous Materials Pub Date : 2026-11-01 Epub Date: 2026-10-19 DOI: 10.1016/j.jhazmat.2026.143954
Chenxin Zhang, Tingting Wei, Qiang Wang, Honghai Yan, Zhibiao Chen, Zuliang Chen
{"title":"Biocomposite based on alginate hydrosphere immobilized with Pseudomonas psychrotolerans for highly selective recovery of Ce-group rare earth elements from mine wastewater","authors":"Chenxin Zhang,&nbsp;Tingting Wei,&nbsp;Qiang Wang,&nbsp;Honghai Yan,&nbsp;Zhibiao Chen,&nbsp;Zuliang Chen","doi":"10.1016/j.jhazmat.2026.143954","DOIUrl":"10.1016/j.jhazmat.2026.143954","url":null,"abstract":"<div><div>Rare earth elements (REEs) recovery from secondary resources urgently requires green and highly selective biosorbents to address supply shortages and mining pollution. Herein, a novel biocomposite PP/ALG was constructed by immobilizing the indigenous bacterium <em>Pseudomonas psychrotolerans</em> within alginate hydrospheres, enabling a specific adsorption preference for Ce-group REEs in mine wastewater, with adsorption efficiencies up to 90.37% and distribution coefficients (K<sub>d</sub>) up to 9312.5 mL·g<sup>−1</sup>, outperforming many other adsorbents. As well, the separation factor (SF) of Ce-group REEs for Tb and Yb groups were significantly higher than that between other groups, drastically exceeding 27. The REEs selectivity originates from three synergistic effects: (1) the larger ionic radius and lower charge density of Ce-group REEs favor stronger coordination with surface functional groups, (2) microbial extracellular polymeric substances (EPS) are crucial in facilitating the adsorption process, and (3) metabolic-derived C-N and carboxyl/phosphate groups provide highly specific chelating sites for Ce-group. Overall, this work establishes a green, sustainable, and highly selective biorecovery strategy for REEs from hazardous mine wastewater, highlighting the critical role of indigenous bacteria and EPS in REEs separation.</div></div>","PeriodicalId":361,"journal":{"name":"Journal of Hazardous Materials","volume":"518 ","pages":"Article 143954"},"PeriodicalIF":10.6,"publicationDate":"2026-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149231452","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}
引用次数: 0
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