Environmental science. Advances最新文献

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Spatial analysis of human fecal waste in rural Oromia, Ethiopia: biomethane and nutrient recovery potential 埃塞俄比亚奥罗米亚农村人类粪便的空间分析:生物甲烷和养分回收潜力
IF 4.4
Environmental science. Advances Pub Date : 2026-01-02 DOI: 10.1039/D5VA00356C
Thomas Ayalew Abebe, Semella Sebastian and Gudina Terefe Tucho
{"title":"Spatial analysis of human fecal waste in rural Oromia, Ethiopia: biomethane and nutrient recovery potential","authors":"Thomas Ayalew Abebe, Semella Sebastian and Gudina Terefe Tucho","doi":"10.1039/D5VA00356C","DOIUrl":"https://doi.org/10.1039/D5VA00356C","url":null,"abstract":"<p >Sanitation remains a critical development and public-health challenge, particularly in rural Ethiopia, where only 7% of the population has access to safely managed sanitation. This study models the spatial distribution and resource-recovery potential of human feces in rural Oromia, integrating high-resolution population data with experimentally validated methane yields and nutrient contents. Model-based estimates suggest annual feces production of ∼2 million tonnes, corresponding to ∼27.9 PJ of biomethane energy and 7309 t N, 2206 t P, and 4511 t K—equivalent to over 2.6 billion Birr in synthetic fertilizer. Resource potential is spatially uneven, with northeastern and central highlands offering the greatest opportunities for biogas and nutrient recovery. Biogas digesters are best suited to livestock-rich highlands, urine-diverting dry toilets to peri-urban areas, and composting or container-based systems to low-income, nutrient-depleted communities. Adoption, however, is hindered by socio-cultural perceptions, financial constraints, and institutional gaps. Coordinated action across health, water-energy, agriculture, environmental protection, and infrastructure sectors—supported by strong regulation, targeted financing, community engagement, and public-private partnerships—is essential for scaling. With context-specific deployment and institutional support, resource- oriented sanitation technologies can convert human waste into a circular resource that enhances rural energy access, soil fertility, and environmental sustainability; improves public health; and advances progress toward the UN's Sustainable Development Goals.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 2","pages":" 591-605"},"PeriodicalIF":4.4,"publicationDate":"2026-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00356c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147883","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Kinetic characteristics of heavy metals in soils in urban derelict contaminated lands 城市废弃污染地土壤重金属动力学特征
IF 4.4
Environmental science. Advances Pub Date : 2025-12-25 DOI: 10.1039/D5VA00338E
Yiming Sun, Yanying Li, Qiuyu Rong, Lan Wei and Qingbao Gu
{"title":"Kinetic characteristics of heavy metals in soils in urban derelict contaminated lands","authors":"Yiming Sun, Yanying Li, Qiuyu Rong, Lan Wei and Qingbao Gu","doi":"10.1039/D5VA00338E","DOIUrl":"https://doi.org/10.1039/D5VA00338E","url":null,"abstract":"<p >Despite being a hot topic for environmental management, heavy metal contamination in urban derelict industrial lands still lacks sufficient research into its kinetic parameters. This study aimed to systematically evaluate the contamination characteristics, labile fractions, lability, and solid-phase resupply kinetics of arsenic (As), cadmium (Cd), and lead (Pb) in various industrial soils using the Diffusive Gradients in Thin-films (DGT) technique and to elucidate the regulatory mechanisms of key soil physicochemical properties. The results indicated that the heavy metal pollution risk in the soils of different types of derelict industrial sites exhibited significant industry-specific differences. Non-ferrous metal smelting (NMS) and steel coking (SC) sites not only showed severe exceedances in total heavy metal concentrations but also displayed characteristics of high lability (high <em>C</em><small><sub>DGT</sub></small> and high <em>R</em>) and rapid kinetic release (low <em>T</em><small><sub>c</sub></small> and high <em>R</em>). These areas are classified as high potential risk zones requiring priority control. Specifically, the acidic environment at the SC2 site exacerbated the active release of Cd. In contrast, chemical industry (CI) and coal mining (CM) sites primarily faced As pollution risk, but their release kinetic processes were relatively slow. This research identified priority sites with high environmental risks from heavy metals and confirmed the unique advantage of the DGT technique for potential risk assessment. The findings provide a critical scientific basis for developing availability-based remediation and management strategies.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 2","pages":" 543-555"},"PeriodicalIF":4.4,"publicationDate":"2025-12-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00338e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Environmental fate behavior and risk implications of legacy and emerging PFAS across multiple media: a spatiotemporal perspective from Africa and beyond 跨多种媒介的遗留和新兴PFAS的环境命运行为和风险影响:来自非洲及其他地区的时空视角
IF 4.4
Environmental science. Advances Pub Date : 2025-12-23 DOI: 10.1039/D5VA00424A
John Kanayochukwu Nduka, Chioma Juliet Alluwo, Chideraa Courage Offor and Ogechi Irene Eboh-Ajoku
{"title":"Environmental fate behavior and risk implications of legacy and emerging PFAS across multiple media: a spatiotemporal perspective from Africa and beyond","authors":"John Kanayochukwu Nduka, Chioma Juliet Alluwo, Chideraa Courage Offor and Ogechi Irene Eboh-Ajoku","doi":"10.1039/D5VA00424A","DOIUrl":"https://doi.org/10.1039/D5VA00424A","url":null,"abstract":"<p >PFAS are a class of emerging contaminants widely used in industrial processes and consumer products, often referred to as “forever chemicals” due to their persistence in the environment. Their long-term bioaccumulation, particularly for long-chain PFAAs, is driven by their low water solubility, strong chemical stability, and resistance to degradation. In contrast, shorter-chain PFAAs, such as PFBA, PFHxA, and PFBS, tend to be more mobile and less bioaccumulative, although they still pose environmental concerns. In Nigeria and many other African countries, research on PFAS remains limited, resulting in critical gaps in baseline data, exposure pathways, and risk assessment. These gaps hinder effective scientific evaluation and policy development. This article reviews the distribution, fate, and behaviour of PFAS across environmental media, examining their persistence, mobility, transformation, and degradation processes. It also highlights ecological and human health risks associated with PFAS exposure through water, soil, and food-chain transfer, and summarizes current global trends in their occurrence. Given recent international findings, there is an urgent need for localized monitoring programs and enhanced analytical capacity to better understand PFAS behaviour under tropical environmental conditions. Addressing these knowledge gaps is essential for advancing environmental health equity and guiding evidence-based national regulation.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 2","pages":" 348-368"},"PeriodicalIF":4.4,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00424a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Bio-based composites of alginate, cellulose, and Moringa oleifera for heavy metal removal in water purification: a comprehensive and critical review of mechanisms, fabrication, and performance 海藻酸盐、纤维素和辣木的生物基复合材料在水净化中的重金属去除:对机制、制造和性能的全面和批判性回顾
IF 4.4
Environmental science. Advances Pub Date : 2025-12-23 DOI: 10.1039/D5VA00347D
Abimbola Oluwatayo Orisawayi, Krzysztof K. Koziol and Sameer S. Rahatekar
{"title":"Bio-based composites of alginate, cellulose, and Moringa oleifera for heavy metal removal in water purification: a comprehensive and critical review of mechanisms, fabrication, and performance","authors":"Abimbola Oluwatayo Orisawayi, Krzysztof K. Koziol and Sameer S. Rahatekar","doi":"10.1039/D5VA00347D","DOIUrl":"https://doi.org/10.1039/D5VA00347D","url":null,"abstract":"<p >The escalating prevalence of heavy metal contamination in aquatic ecosystems, driven by industrialisation, urbanisation, and population growth, has necessitated the development of sustainable and efficient water purification technologies. This review critically evaluates recent advances in developing and applying bio-based composites comprising sodium alginate, cellulose, and <em>Moringa oleifera</em> (<em>M. oleifera</em>) to remove heavy metals from aqueous systems. The review examines the physicochemical characteristics, adsorption mechanisms, and synergistic properties of these biopolymers, emphasising the role of the active compounds in each. The deduction from the comparative study of this review reveals cellulose-based composites demonstrating the highest overall adsorption performance, with several systems exceeding 1000 mg g<small><sup>−1</sup></small> across different heavy metals. Although alginate composites achieve the highest single reported capacity, 1742 mg g<small><sup>−1</sup></small> for Pb<small><sup>2+</sup></small>, their performance is more dependent on chemical or nanoparticle functionalisation. <em>M. oleifera</em> biosorbents show moderate adsorption capacities, with improvements mainly observed after chemical modification. Overall, cellulose composites exhibit the most consistent and versatile adsorption behaviour among the three materials. This review identifies potential applications, highlights key research gaps, and outlines future directions for advancing bio-based composite materials as viable solutions for sustainable water treatment.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 3","pages":" 617-658"},"PeriodicalIF":4.4,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00347d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147375092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Integrated magnetic flocculation-horizontal tube sedimentation process for treating dredging residual water: environmental restoration of Wolong Lake 磁絮凝-水平管沉降一体化工艺处理疏浚剩余水:卧龙湖环境修复
IF 4.4
Environmental science. Advances Pub Date : 2025-12-23 DOI: 10.1039/D5VA00297D
Jun Li, Salma Tabassum and Imran Khan
{"title":"Integrated magnetic flocculation-horizontal tube sedimentation process for treating dredging residual water: environmental restoration of Wolong Lake","authors":"Jun Li, Salma Tabassum and Imran Khan","doi":"10.1039/D5VA00297D","DOIUrl":"https://doi.org/10.1039/D5VA00297D","url":null,"abstract":"<p >Residual water from dredging contains high concentrations of heavy metals, causing severe environmental pollution in lakes. The present study develops integrated magnetic flocculation-horizontal tube sedimentation equipment. In the Wolong Lake region of China, the impact of treatment with the device on the residual water from dredged sludge under various inlet water flows was investigated. In a single-factor experiment, flocculants such as polyaluminum chloride (PAC), polymeric ferric sulfate (PFS), ferric chloride (FeCl<small><sub>3</sub></small>), and aluminum sulphate (Al<small><sub>2</sub></small>(SO<small><sub>4</sub></small>)<small><sub>3</sub></small>) were used at doses of 20–120 mg L<small><sup>−1</sup></small> to treat the residual water from dredged sludge. The residual wastewater from dredged sludge was best treated with PAC at 60 mg L; the removal efficiency of suspended solids (SS), chemical oxygen demand (COD), total phosphorous (TP), and ammonia nitrogen (NH<small><sub>3</sub></small>-N) were (81.37 ± 1.66)%, (44.65 ± 2.31)%, (76.48 ± 1.08)%, and (17.64 ± 0.85)%, respectively. The pollutants in the water were further removed using magnetic flocculation (single-factor test and orthogonal analysis). The response surface method was used to optimize the PAC, magnetic powder, and polyacrylamide (PAM) doses to achieve 93.1% SS, 91.2% TP, and 71.2% COD removal. The device was operated for 30 consecutive days at various water intake volumes (4, 6, and 8 m<small><sup>3</sup></small> h<small><sup>−1</sup></small>). The residual water's COD, SS, TP, and NH<small><sub>3</sub></small>-N levels effectively meet the environmental quality standards for surface water. With SpaceClaim as the pre-processing software and Fluent as the solver, a computational fluid dynamics (CFD) simulation analysis of the test device was conducted. CFD validations confirmed the design reliability. The reliability and rationality of the test device's operation were verified through simulation and analysis using the dual Euler model. The circular treatment design has significant environmental implications in restoring the ecological balance of the Wolong Lake Wetland.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 3","pages":" 753-771"},"PeriodicalIF":4.4,"publicationDate":"2025-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00297d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147375097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Life cycle inventory data for critical mineral mining: recommendations and new U.S. data compendium 关键矿物开采的生命周期库存数据:建议和新的美国数据汇编
IF 4.4
Environmental science. Advances Pub Date : 2025-12-22 DOI: 10.1039/D5VA00188A
Jenna N. Trost, Daniel Zitomer, Natalia Gutiérrez Rodríguez and Jennifer B. Dunn
{"title":"Life cycle inventory data for critical mineral mining: recommendations and new U.S. data compendium","authors":"Jenna N. Trost, Daniel Zitomer, Natalia Gutiérrez Rodríguez and Jennifer B. Dunn","doi":"10.1039/D5VA00188A","DOIUrl":"https://doi.org/10.1039/D5VA00188A","url":null,"abstract":"<p >Production and pollution data and information for United States critical mineral mines are heavily fragmented across numerous databases and sources, such as government emissions reports and company documents. These disintegrated data complicate fair and consistent analyses and communities' understanding of mine operations and impacts. For 19 active critical mineral mines in the United States, we aggregated location, production, and emissions data and developed an interactive data compendium map and data set. We calculated the ecotoxicity, human health cancer, and human health non-cancer life-cycle impacts of the emissions from these mines. Further, we analyzed the proximity of these mines to disadvantaged community tracts identified by the Justice40 initiative and found all mines are within 29 miles of a disadvantaged tract. We defined a methodology to develop probability distribution functions for mining pollution data to support robust mining life cycle inventory data. Finally, we discussed next steps to expand the data compendium to additional critical minerals and other countries like Australia and Chile. Reducing fragmentation in mine emissions data is important because aggregated or old data masks unique features of individual mines including geology, hydrology, and geography. Furthermore, given changes in time in ore grade and mining technology, recent data best capture the contemporary impacts of an individual mine.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 2","pages":" 522-533"},"PeriodicalIF":4.4,"publicationDate":"2025-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00188a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147878","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Process intensification by resonant vibratory mixing for samarium–cobalt magnet leaching with deep eutectic solvents 共振振动混合强化深共晶溶剂钐钴磁体浸出过程
IF 4.4
Environmental science. Advances Pub Date : 2025-12-19 DOI: 10.1039/D5VA00283D
Zainab Nasrullah, Frank Agyemang, Mehran Saddat and Richard LaDouceur
{"title":"Process intensification by resonant vibratory mixing for samarium–cobalt magnet leaching with deep eutectic solvents","authors":"Zainab Nasrullah, Frank Agyemang, Mehran Saddat and Richard LaDouceur","doi":"10.1039/D5VA00283D","DOIUrl":"https://doi.org/10.1039/D5VA00283D","url":null,"abstract":"<p >Due to limited primary resources and to fulfil the demand for renewable energy in the automobile industry, defence applications, and other high-tech applications, recycling rare earth elements (REEs) and other critical elements from their secondary resources is imperative. Rigorous research and development for viable extraction and separation of REEs and other critical elements has resulted from this need. Previously, Sm–Co recycling has been done using pyrometallurgy, physical separation, and hydrometallurgy, all of which have energy, cost, time, and environmental limitations. Chemical leaching has successfully recovered and separated Sm–Co but has limitations associated with slow mass transfer and leaching kinetics, especially using viscous lixiviants, and there is a need to intensify the process for efficiency. Additionally, environmental impact is high due to extensive use of toxic, corrosive, non-selective, and expensive reagents. In this research, chemical leaching of Sm–Co was performed using Deep Eutectic Solvents (DESs), a new class of solvents under solvometallurgy. Four different DESs were studied, which are green, non-toxic, biodegradable, cheap, and selective. To enhance the mass transfer and reduce leaching time, resonant vibratory mixing (RVM) was tested. RVM intensifies mixing by establishing low energy conditions through vessel resonance, improving kinetics. Four DES combinations were prepared: choline chloride and tetrabutylammonium chloride, with oxalic acid, urea, and ethylene glycol at 80 °C. Chemical leaching of Sm–Co was performed using factors of time (hours), temperature (°C), and combination of DESs. Post-leaching, the samples were process intensified using RVM (time, intensity, and four DESs). Filtered aliquots were analysed with ICP-OES. Oxaline was the most selective DES, achieving 82% Co conversion after 2 hours of leaching and 30 minutes of RVM at 80 °C. A preliminary kinetic study determined the activation energy barrier and showed an increase in conversion (%) for both Co and Sm. 93.4% Co and 5.3% Sm conversions were achieved with only 5 hours of leaching at 90 °C, and after process intensification with RVM, conversions of 97% Co and 9.3% Sm were achieved.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 2","pages":" 510-521"},"PeriodicalIF":4.4,"publicationDate":"2025-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00283d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Characteristics and health risk assessment of VOCs from typical hot pot restaurants in Chongqing, China 重庆典型火锅店挥发性有机化合物特征及健康风险评价
IF 4.4
Environmental science. Advances Pub Date : 2025-12-17 DOI: 10.1039/D5VA00320B
Xiaohui Hua, Jian Zhang, Xinyu Zhang, Houjian Yang, Meng Wang, Zhiyun Luo and Hailin Wang
{"title":"Characteristics and health risk assessment of VOCs from typical hot pot restaurants in Chongqing, China","authors":"Xiaohui Hua, Jian Zhang, Xinyu Zhang, Houjian Yang, Meng Wang, Zhiyun Luo and Hailin Wang","doi":"10.1039/D5VA00320B","DOIUrl":"https://doi.org/10.1039/D5VA00320B","url":null,"abstract":"<p >As one of the most important cuisines, hotpot has been popular in China for a long time. However, volatile organic compounds (VOCs) from such activities are scarcely researched, and their threat to practitioners remains unknown. In this study, five hotpot restaurants of varying sizes in Chongqing were selected to investigate the emission characteristics of volatile organic compounds (VOCs), assess their ozone generation potential (OFP) and secondary organic aerosol generation potential (SOAp), and evaluate the associated health risks for practitioners. The results showed that the concentration range of TVOCs was 401.7–2199.7 µg m<small><sup>−3</sup></small>. OVOCs were the major components and accounted for about 48.0–96.5%. Ethanol was the largest contributor accounting for 24.7–91.5%. The proportion of alkanes in small and medium scale hotpot restaurants was also high and showed a contribution of 29.1–34.0%. The OFP values fell in the range of 1131.7–3805.3 µg m<small><sup>−3</sup></small>, and ethanol and formaldehyde were the two highest contributors. For the potential of SOA formation, aromatic hydrocarbons yielded the highest contribution and accounted for more than 78%. Meanwhile, the human health risk assessment showed both non carcinogenic and carcinogenic risk for those practitioners, in which the risk value of formaldehyde ranged from 1 × 10<small><sup>−5</sup></small>–1 × 10<small><sup>−4</sup></small> and indicated rather high probability of carcinogenic risk.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 2","pages":" 499-509"},"PeriodicalIF":4.4,"publicationDate":"2025-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00320b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mechanistic insights into the base-catalyzed hydrolysis of PCDDs via QSAR and DFT approaches 基于QSAR和DFT方法的碱基催化水解pcdd的机理研究
IF 4.4
Environmental science. Advances Pub Date : 2025-12-11 DOI: 10.1039/D5VA00397K
Kun Xie and Haiqin Zhang
{"title":"Mechanistic insights into the base-catalyzed hydrolysis of PCDDs via QSAR and DFT approaches","authors":"Kun Xie and Haiqin Zhang","doi":"10.1039/D5VA00397K","DOIUrl":"https://doi.org/10.1039/D5VA00397K","url":null,"abstract":"<p >Polychlorinated dibenzo-<em>p</em>-dioxins (PCDDs) are persistent organic pollutants that pose considerable threats to ecological and human health owing to their high toxicity potential. Understanding the mechanisms for underlying the base-catalyzed hydrolysis of PCDDs in aquatic environments is essential for assessing their environmental behaviour and ecological risks. Herein, we combined quantitative structure–activity relationship (QSAR) models with density functional theory calculations to analyse the base-catalyzed hydrolysis mechanisms of PCDDs. Among the four developed QSAR models, the single-parameter QSAR model based on the lowest unoccupied molecular orbital energy (<em>E</em><small><sub>LUMO</sub></small>) demonstrated the best performance, achieving a coefficient of determination of 0.89 and a root mean square error of 0.49, indicating superior overall performance. Results indicate that the second-order rate constants for base-catalyzed hydrolysis (<em>k</em><small><sub>OH</sub></small>) of PCDDs are primarily influenced by <em>E</em><small><sub>LUMO</sub></small>, molecular polarizability (<em>α</em>), molecular volume (<em>V</em><small><sub>m</sub></small>), degree of chlorination (<em>N</em><small><sub>Cl</sub></small>), and chlorine position. Specifically, increases in the <em>α</em> and <em>V</em><small><sub>m</sub></small> values of PCDDs lead to higher log <em>k</em><small><sub>OH</sub></small> values, while an increase in the <em>E</em><small><sub>LUMO</sub></small> value results in a lower log <em>k</em><small><sub>OH</sub></small> value. This study investigates the relationship between the molecular structure and the rate of base-catalyzed hydrolysis of PCDDs, providing valuable insight into their environmental fate. Furthermore, this research offers a novel theoretical perspective on the base-catalyzed hydrolysis of PCDDs, which will aid in regulatory assessments and risk management.</p>","PeriodicalId":72941,"journal":{"name":"Environmental science. Advances","volume":" 2","pages":" 463-469"},"PeriodicalIF":4.4,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2026/va/d5va00397k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146147836","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluating groundwater quality in an arsenic-contaminated aquifer in the Red River Delta using machine learning: a case study in Van Phuc, Hanoi, Vietnam 利用机器学习评价红河三角洲砷污染含水层的地下水质量:以越南河内文福为例
IF 4.4
Environmental science. Advances Pub Date : 2025-12-09 DOI: 10.1039/D5VA00368G
Thi Duyen Vu, Thanh Dam Nguyen, Thi Kim Trang Pham, Michael Berg and Hung Viet Pham
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