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High-Throughput Identification and Prioritization of Endocrine-Disrupting Chemicals: A Novel Method and its Application in Organic-Contaminated Soil

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SSRN 2025年

作者： Han, Tianhao Jin, Jinsha Jin, Mengke Zhang, Rong Fan, Tianle Qu, Changsheng Ding, Liang Nie, Li Guo, Jing Tan, Haoyue Shi, Wei Dalian University of Technology China State Key Laboratory of Pollution Control and Resource Reuse School of the Environment Nanjing University Nanjing210023 China Jiangsu Province Ecology and Environment Protection Key Laboratory of Chemical Safety and Health Risk Nanjing210023 China Key Laboratory of Environmental Remediation and Ecological Health Ministry of Industry and Information Technology Jiangsu Environmental Engineering Technology Co. Ltd Jiangsu Nanjing210019 China

The environmental issues related to endocrine-disrupting chemicals (EDCs) have attracted global attention. Although previous studies have successfully screened EDCs in the environment through high-throughput qualitative methods, identifying key substances quantitatively remains challenging. To address this challenge, a new approach based on machine learning and relative equivalent potency (REP) has been developed to assess key EDCs in complex pollution scenarios. To overcome the challenge of obtaining concentration in high-throughput screening, semi-quantitative models were developed using three machine learning algorithms. The random forest algorithm showed the best performance, achieving R2 values of 0.8662 and 0.8578 for positive and negative ion modes, respectively. The quantitative evaluation of endocrine-disrupting effects, based on the concept of "equivalent toxicity", allows for calculating individual EDC contributions to the bioassay equivalency (BEQ) of a sample, thereby identifying key EDCs. This method was applied to organic-contaminated soil samples from a contaminated site, leading to the detection of 143 EDCs across four categories. 4-Nitrophenol, stearic acid, androstanolone, oxyquinoline, estradiol, triclocarban, 4-octylphenol, triclosan, diarylpropionitrile, and triethanolamine were prioritized among these EDCs. In conclusion, this work presents a quantitative strategy for identifying key EDCs in organic-contaminated soil. This study provides both methodological and data support for controlling and remediating EDC pollution. © 2025, The Authors. All rights reserved.

关键词： Triethanolamine

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Properties of Mno2 and Mn-Based Perovskite Oxides for So2 Captures Under Controlled Temperature and Atmosphere

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SSRN 2025年

作者： Xu, Xuanwen Wang, Shuying Shi, Jingwen Yang, Liduo Lu, Yuehao Shiyi, Fengzhang Lu, Yulian Wu, Pengyu Fan, Lele Jiang, Ruiyu Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of Technology Yancheng224051 China School of Chemistry and Chemical Engineering Yancheng Institute of Technology Yancheng224051 China School of Mechanics and Safety Engineering Zhengzhou University 100 Kexue Road Henan Zhengzhou450001 China

The sulfur dioxide (SO2) is produced in considerable amounts as an air pollutant during the combustion of fossil fuels. Oxidation capture of SO2 based on metal oxides is a promising strategy for purifying the flue gas. In this work, we synthesized MnO2 and perovskite AMnO3 (A= Mg, Ca, Sr and Ba) adsorbents, through hydrothermal and solid state reactions, for the oxidation captures of SO2. The optimized conditions including temperatures (5-800 °C) and atmospheres (N2, O2, CO2, CO) were performed on the synthesized adsorbents for studying the properties of SO2 removals. The results indicated MnO2 exhibited excellent performances of SO2 removals in regardless of the presence of O2 because of the strong oxidability (400 °C, breakthrough time: 80 vs. 120 min). AMnO3 adsorbents worked effectively only with the existence of O2 in the atmosphere (400 °C, breakthrough time: 0 vs. 40 min). The catalytic oxidation of CO strongly occurred on the surfaces of MnO2 over 400 °C, causing dramatic drops of SO2 capture abilities (breakthrough time: 0 vs. 120 min). AMnO3 (A= Ca and Sr) adsorbents showed better abilities in the anti-toxication to the catalytic oxidation of CO. The abilities of SO2 captures started to decrease when the temperature reached 700 °C. © 2025, The Authors. All rights reserved.

关键词： Sulfur dioxide

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Surface catalytic degradation of ciprofloxacin by ferrihydrite sulfidation under ambient conditions

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environmental Pollution 2025年 371卷 125945页

作者： Chen, Xiru Bai, Lihua Li, Hongjian Wang, Xinhao Wang, Chao Fang, Yanfen Gu, Cheng State Key Laboratory of Pollution Control and Resource Reuse School of Environment Nanjing University Nanjing210023 China Key Laboratory of Environmental Remediation and Ecological Health Ministry of Industry and Information·Technology Jiangsu Province Ecology and Environment Protection Engineering Research Center of Groundwater Pollution Prevention and Control Jiangsu Environmental Engineering Technology Co. Ltd. Nanjing210019 China College of Materials and Chemical Engineering China Three Gorges University Hubei Yichang443002 China

Dissolved sulfide (S(-II)) is abundant in sediments and capable of initiating the sulfidation reactions of iron-bearing minerals, in which the reaction mechanisms have been well documented. However, the impact of the S(-II)/Fe concentration ratio on reactive oxygen species (ROS) formation and the fate of co-existing contaminants upon iron-bearing minerals sulfidation under ambient conditions remains inadequately explored. Herein, the transformation of ciprofloxacin (CIP) by ferrihydrite sulfidation under ambient conditions was systematically investigated. Our findings indicated that the rate of CIP degradation initially increased with rising S(-II)/Fe concentration ratios, but subsequently decreased as the ratio continued to elevate. Evidence from electron paramagnetic resonance, molecular probing and quenching experiments revealed that the superoxide anion radical (O2•-), primarily produced from the reaction between O2 and surface-bound Fe(II), was the dominant contributor to the accelerated transformation of CIP. Upon being attacked by ROS, CIP underwent degradation via carboxyl substitution, defluorination, hydroxylation, piperazine ring ketonization and piperazine ring cleavage. Additionally, common water quality factors, i.e., pH, natural organic matter (NOM) and inorganic anions could also significantly influence the degradation processes of CIP during ferrihydrite sulfidation under ambient conditions. This research offers valuable insights into the significant function of mineral sulfidation in facilitating the formation and reactivity of ROS, which sheds light on enhanced elimination of organic contaminants in sediments. © 2025 Elsevier Ltd

关键词： Reactive oxygen species

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Rare earth element-doped porous In_(2)O_(3) nanosheets for enhanced gas-sensing performance

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Rare Metals 2021年第6期40卷 1662-1668页

作者： Wen-Hui Zhang Su-Jun Ding Qing-Song Zhang Hui Yi Zi-Xiang Liu Meng-Li Shi Kong-Feng Guan Lu Yue Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of TechnologyYancheng 224051China

Rare earth(La,Pr,Sm,Ce and Yb)-doped porous In_(2)O_(3) nanosheets are prepared by a solvothermal *** effect of rare earth elements on the structure,morphologies and gas-sensing performance of In_(2)O_(3) nanosheets is systematically *** mixed phase composed of c-In_(2)O_(3) and rh-In_(2)O_(3) can be transformed into rh-In_(2)O_(3) by doping with rare earth *** doping with rare earth elements,the morphology can be changed from compact nanosheets to porous *** with pure In_(2)O_(3) and La,Pr,Sm,Ce-doped porous In_(2)O_(3) nanosheets,Yb-doped In_(2)O_(3) nanosheets present the best gas-sensing *** 3%-10%Yb-doped samples,6%Yb-doped In_(2)O_(3) porous nanosheets exhibit the optimal gas-sensing performance to 5×10^(-6)-750×10^(-6) acetone,giving a high response of 15.3 toward 50×10^(-6) acetone and fast response/recovery time at the operating temperature of 220℃.Moreover,6% Yb-doped porous In_(2)O_(3) nanosheet sensor also exhibits excellent selectivity and stability,indicating its potential in the nextgeneration gas sensor.

关键词： In_(2)O_(3) Doping Rare earth elements Gas sensor Acetone

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Recent advances of covalent organic frameworks-based photocatalysts:Principles,designs,and applications

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Chinese Journal of Catalysis 2025年第3期70卷 142-206页

作者： Hongjun Dong Chunhong Qu Chunmei Li Bo Hu Xin Li Guijie Liang Jizhou Jiang Advanced Chemical Engineering Laboratory of Green Materials and Energy of Jiangsu Province Institute of Green Chemistry and Chemical TechnologySchool of Chemistry and Chemical EngineeringJiangsu UniversityZhenjiang 212013JiangsuChina Baicheng Normal University Baicheng 137000JilinChina Institute of Biomass Engineering Key Laboratory of Energy Plants Resource and Utilization of Ministry of Agriculture and Rural AffairsKey Laboratory for Biobased Materials and Energy of Ministry of EducationCollege of Materials and EnergySouth China Agricultural UniversityGuangzhou 510642GuangdongChina School of Environmental Ecology and Biological Engineering Key Laboratory of Green Chemical Engineering Process of Ministry of EducationEngineering Research Center of Phosphorus Resources Development and Utilization of Ministry of EducationWuhan Institute of TechnologyWuhan 430205HubeiChina Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices Hubei University of Arts and ScienceXiangyang 441053HubeiChina

Covalent organic frameworks(COFs)semiconductor materials have garnered significant attention in solar to chemical energy conversion owing to their unique properties,including structural tunability,pre-design capability,large surface area,abundant pore structures,high crystallinity,excellent chemical stability,suitable energy-band structure,fast charge carrier transfer and so *** intrinsic features endow COFs with the remarkable candidates for various photocatalytic applications including photocatalytic H_(2) generation from water reduction,CO_(2) reduction,degradation of organic pollutants,N_(2) fixation,H_(2)O_(2) evolution,and even organic ***,this review comprehensively summarizes the recent advancements in COF-based materials for the above photocatalytic reactions,including the historic overview of the COF in the photocatalysis field,the fundamentals and design philosophy of COF-based photocatalysts,the advances of synthesis strategies,the structural characteristics and diversities,the practical applications in various photocatalytic fields as well as the challenges and future development direction in terms of COFs material and application *** sincerely hope this review can offer symbolic guidelines for future development COF semiconductor materials in this promising field.

关键词： Covalent organic framework Photocatalysis Structural feature Energy conversion environmental purification

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Hierarchically scaled NiCo layered double hydroxide derived from metal-organic frameworks as efficient free-standing electrode for oxygen evolution reaction

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Journal of Alloys and Compounds 2025年 1027卷

作者： Lu, Zhenjie Li, Yuxiang Zhang, Le Wang, Yanan Key Laboratory for Soft Chemistry and Functional Materials of Ministry of Education Nanjing University of Science and Technology Nanjing210094 China Key Laboratory of Jiangsu Province for Chemical Pollution Control and Resources Reuse School of Environmental and Biological EngineCering Nanjing University of Science and Technology Nanjing210094 China State Key Laboratory of Advanced Special Steel & School of Materials Science and Engineering Shanghai University Shanghai200444 China School of Petrochemical Engineering Liaoning Petrochemical University Fushun113001 China

Metal-organic frameworks (MOFs) have emerged as promising candidates for electrocatalysis due to their tunable structure and high surface area. However, the poor conductivity and low stability of pure MOFs limit their practical applications in the electrochemical oxygen evolution reaction (OER). Here, we report a novel foam-copper-supported MOF-derived hollow layered double hydroxide (LDHs) electrode designed for efficient electrocatalytic OER. The structural characteristics of NiCo-LDH@CuO/CF contribute to its excellent OER performance, with a measured overpotential of 291 mV at a current density of 50 mA cm−2, and it demonstrates excellent stability. Scanning electrochemical microscopy feedback confirmed the high conductivity and rapid mass transport capability of the NiCo-LDH@CuO/CF free-standing electrode, which subsequently visualized the distribution of active sites in NiCo-LDH@CuO/CF using the substrate generation-tip collection (SG-TC) mode of scanning electrochemical microscopy (SECM). In-situ Raman spectroscopy results indicated that the active components of NiCo-LDH@CuO/CF are the hydroxide oxides (MOOH) formed from the components under oxidative potential, and they revert to their initial state 20 minutes after the reaction ends. This study provides new insights into the design and fabrication of highly stable and efficient electrocatalysts for OER, and it utilizes in-situ electrochemical techniques to investigate the catalytic mechanism and dynamic processes of LDHs electrocatalysts in depth. © 2025

关键词： Scanning electron microscopy

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Tartaric acid-assisted synthesis and acetone gas sensing properties of hierarchical WO 3 phase junctions

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Sensors and Actuators B: Chemical 2025年 441卷

作者： Bohao Liu Daocheng Hong Lin Li Tianci Su Luping Che XiuLi Yang Ning Xu Lu Yue Wenhui Zhang Department of Physics Yancheng Institute of Technology Jiangsu 224051 China Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of Technology Jiangsu 224051 China

Acetone is a hazardous substance that can directly impact vital human organs. Accurate detection is crucial for ensuring air quality, monitoring the environment, and conducting medical diagnostics. Herein, hierarchical WO 3 phase junctions assembled with nanoparticals and nanosheets were synthesized by a simple tartaric acid-assisted hydrothermal method. The morphology, phase, and band gap of WO 3 are influenced by the use of different chiral tartaric acids (L(+)-tartaric acid, D(-)-tartaric acid, DL-tartaric acid). Compared with the sample prepared with L(+)-tartaric acid, D(-)-tartaric acid, hierarchical WO 3 phase junctions prepared with DL-tartaric acid have the higher exposed crystal faces, and the sensor with this structure shows the highest response ( R a / R g = 162.3), short response/recovery time (16 s/15 s) to 50 ppm acetone, along with low practical detection limit (300 ppb) at the operating temperature of 180 °C. Additionally, it possesses favorable selectivity, satisfactory reproducibility, stability, and resistance to moisture. The reaction process of acetone is revealed using in situ diffuse reflectance infrared fourier transform spectroscopy (DRIFT) and validated through density functional theory (DFT) calculations. Such enhanced acetone sensing mechanism mainly roots from its unique structure, the narrow band gap, high exposed crystal faces, phase junctions and oxygen vacancies. This work provides a novel design method to construct hierarchical WO 3 phase junctions with high gas-sensing performance.

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Fabrication of S-scheme heterojunction consisting of W-doped BiVO 4 and biperovskite Cs 2 AgBiBr 6 for photocatalytic degradation of antibiotics

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Journal of Colloid and Interface Science 2025年

作者： Ze Liu Yadong Hu Chengkai Li Zhenyu Zhang Tingzhe Shen Danni Zeng Rongfeng Guan Changjian Zhou Pengyu Dong Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of Technology Jiangsu China School of Chemistry and Chemical Engineering Yancheng Institute of Technology Jiangsu China

Photocatalysis technology can degrade organic pollutants in wastewater, improving the ecological environment and protecting biodiversity. The BiVO 4 stable chemical properties of BiVO 4 make it a robust candidate for photochemical applications. Moreover, its broad light absorption spectrum and optimal band structure further enhance its potential, driving widespread research interest. The introduction of the eco-friendly biperovskite Cs 2 AgBiBr 6 enhanced BiVO 4 ′s surface area and visible light absorbance. Simultaneously, the doping process introduces impurities that modify charge transfer pathways, thereby enhancing the separation efficiency of photogenerated electron-hole pairs. When contrasted with pure BiVO 4 , the W-BiVO 4 /Cs 2 AgBiBr 6 composite demonstrates superior surface area characteristics and exhibits stronger absorption within the visible light spectrum. Within 40 min after exposure to visible light, the efficiency of W-BiVO 4 /Cs 2 AgBiBr 6 photocatalyst to degrade ofloxacin (OFX) and meloxicam (MEL) was 93.15 % and 92.70 %, respectively. Based on the toxicity analyses and antimicrobial assays simulated by the software, no highly toxic substances were found in the degradation intermediate products of OFX and MEL. The catalysts’ energy band structure and photoelectrochemical properties showed that W-BiVO 4 /Cs 2 AgBiBr 6 followed the S-scheme heterojunction charge transfer mechanism. By integrating BiVO 4 with other semiconductors in the form of S-scheme heterojunctions, this study explores a strategy that may effectively improve photocatalytic efficiency, particularly in pollutant degradation applications.

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Adsorption simulation of sulfur oxide on the surface of metal

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Journal of Chemical and Pharmaceutical Research 2014年第3期6卷 949-954页

作者： Jiang, Ruiyu Lan, Dengyang Chen, Chao Zhu, Tao Yang, Fanfan Zhang, Jinhong Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of Technology Yancheng China Qingdao China

An appropriate adsorption model was established by using the Canonical Ensemble Monte Carlo method, and several characters of SO2, SO3 on different metal surfaces have been simulated including adsorption site, adsorption micro-configuration and the energy structure. As can be seen from the simulated results, single component of SO2adsorbed on MgO(200) crystal surface has better adsorption properties, meanwhile SO3 molecules mainly adsorbes near the crystal surface of the aluminum atoms. Sulfur dioxide on MgO(200) crystal surface has a great influence on the adsorption site of sulfur trioxide, which makes the spaces between SO3 and MgO(200) crystal surface shorter.

关键词： Adsorption

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Effective prediction of organosilicon molecular structures and risks in aquatic environment with machine learning

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Science of the Total Environment 2025年 959卷 178320页

作者： Cao, Shengyu Tian, Youliang Zhao, Rusong Gu, Wen Tang, Song Xu, Lin Cai, Yaqi State Key Laboratory of Environmental Chemistry and Ecotoxicology Research Center for Eco-Environmental Sciences Chinese Academy of Sciences Beijing100085 China School of Environment Hangzhou Institute for Advanced Study UCAS Hangzhou330106 China Guizhou Environmental Scientific Research and Design Institute Guizhou Guiyang550081 China Shandong Analysis and Test Center Key Laboratory for Applied Technology of Sophisticated Analytical Instruments of Shandong Province Jinan250014 China China CDC Key Laboratory of Environment and Population Health National Institute of Environmental Health Chinese Center for Disease Control and Prevention Beijing100021 China Center for Global Health School of Public Health Nanjing Medical University Jiangsu Nanjing211166 China

Until now, mass spectrometry databases lack molecular information of most organosilicon oligomers, and risk models needing accurate molecular descriptors are unavailable for these emerging contaminants with thousands of monomers. To address this issue, based on molecular/fragment ions and relative abundance from GC-Orbitrap-MS, this study developed appropriate classification (accuracies = 0.750–0.804) and regression (MSE = 0.008–0.014) models through neural network and support vector framework for organosilicon main/branch chain structures, which were subsequently used for speculating their persistent, bio-accumulative and toxic (PBT) potentials with neural networks (MSE = 0.002–0.017). By these methods, 116 oligomers [with 1–7 Si atoms, Si[sbnd]O (68.6 %) or C[sbnd]C (31.4 %) backbones, cyclic (14.7 %) or linear (85.3 %) structure, and six kinds of branch groups] were identified in waters from 21 Chinese cities, where hazard indices of total organosilicons were larger than 1 in 17 cities, with 5–43 oligomers first found in rivers showing persistent, bio-accumulative or toxic potential. Characteristic oligomers indicated dyeing, textile, and petrochemical industries making major contribution (13.1–34.8 %) to local organosilicon emission, and petrochemical industry was first found as ubiquitous source of nationwide organosilicon distribution. This study provided valuable methodology for risk assessment of organosilicons and also other chemicals lacking MS database. © 2024 Elsevier B.V.

关键词： Organosilicon

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