Environmental Science: Processes & Impacts最新文献

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Molecular-scale investigation on the photochemical transformation of dissolved organic matter after immobilization by iron minerals with FT-ICR MS† 利用 FT-ICR MS 对铁矿物固定后溶解有机物光化学转化的分子尺度研究。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-13 DOI: 10.1039/D4EM00288A
Yongcan Jiang, Yi Wang, Yinlong Shao, Dong Yang, Minli Guo, Yu Wen, Hong Tang and Guanglong Liu
{"title":"Molecular-scale investigation on the photochemical transformation of dissolved organic matter after immobilization by iron minerals with FT-ICR MS†","authors":"Yongcan Jiang, Yi Wang, Yinlong Shao, Dong Yang, Minli Guo, Yu Wen, Hong Tang and Guanglong Liu","doi":"10.1039/D4EM00288A","DOIUrl":"10.1039/D4EM00288A","url":null,"abstract":"<p >The interaction between dissolved organic matter (DOM) and iron minerals has a significant effect on its stabilization and preservation in the environment. In this study, iron minerals with different crystal forms (crystalline goethite and amorphous ferrihydrite) were selected to investigate the photochemical transformation process for DOM immobilized on iron minerals under simulated sunlight irradiation at the molecular scale with the help of Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS). The results showed that a total of 7148 molecules were detected in alkaline-extractable sedimentary DOM, of which 38.8% and 36.2% were adsorbed by ferrihydrite and goethite, respectively, while there was no selectivity difference between the two iron minerals in terms of DOM adsorption. After simulated sunlight irradiation, the DOM adsorbed by goethite was significantly degraded (58.3%), in which the H/C ratio of the mineral-immobilized DOM increased and the O/C ratio decreased, and the photodegradation primarily involved DOM molecules with high Kendrick mass defect (KMD) values. The results confirmed that the iron mineral types play an important role in the transportation and transformation of DOM, which adds to the understanding of the fate of DOM in natural environments.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" 12","pages":" 2279-2287"},"PeriodicalIF":4.3,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142612997","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Exposure to per- and polyfluoroalkyl substances (PFAS) in North Carolina homes: results from the indoor PFAS assessment (IPA) campaign. 北卡罗来纳州家庭的全氟和多氟烷基物质 (PFAS) 暴露情况:室内全氟和多氟烷基物质评估 (IPA) 活动的结果。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-11 DOI: 10.1039/d4em00525b
Naomi Y Chang, Clara M A Eichler, Elaine A Cohen Hubal, Jason D Surratt, Glenn C Morrison, Barbara J Turpin
{"title":"Exposure to per- and polyfluoroalkyl substances (PFAS) in North Carolina homes: results from the indoor PFAS assessment (IPA) campaign.","authors":"Naomi Y Chang, Clara M A Eichler, Elaine A Cohen Hubal, Jason D Surratt, Glenn C Morrison, Barbara J Turpin","doi":"10.1039/d4em00525b","DOIUrl":"10.1039/d4em00525b","url":null,"abstract":"<p><p>Per and polyfluoroalkyl substances (PFAS) are ubiquitous in the indoor environment, resulting in indoor exposure. However, a dearth of concurrent indoor multi-compartment PFAS measurements, including air, has limited our understanding of the contributions of each exposure pathway to residential PFAS exposure. As part of the Indoor PFAS Assessment (IPA) Campaign, we measured 35 neutral and ionic PFAS in air, settled dust, drinking water, clothing, and on surfaces in 11 North Carolina homes. Ionic and neutral PFAS measurements reported previously and ionic PFAS measurements reported herein for drinking water (1.4-34.1 ng L<sup>-1</sup>), dust (202-1036 ng g<sup>-1</sup>), and surfaces (4.1 × 10<sup>-4</sup>-1.7 × 10<sup>-2</sup> ng cm<sup>-2</sup>) were used to conduct a residential indoor PFAS exposure assessment. We considered inhalation of air, ingestion of drinking water and dust, mouthing of clothing (children only), and transdermal uptake from contact with dust, air, and surfaces. Average intake rates were estimated to be 3.6 ng kg<sup>-1</sup> per day (adults) and 12.4 ng kg<sup>-1</sup> per day (2 year-old), with neutral PFAS contributing over 80% total PFAS intake. Excluding dietary ingestion, which was not measured, inhalation contributed over 65% of PFAS intake and was dominated by neutral PFAS because fluorotelomer alcohol (FTOH) concentrations in air were several orders of magnitude greater than ionic PFAS concentrations. Perfluorooctanoic acid (PFOA) intake was 6.1 × 10<sup>-2</sup> ng kg<sup>-1</sup> per day (adults) and 1.5 × 10<sup>-1</sup> ng kg<sup>-1</sup> per day (2 year-old), and biotransformation of 8 : 2 FTOH to PFOA increased this PFOA body burden by 14% (adults) and 17% (2 year-old), suggesting inhalation may also be a meaningful contributor to ionic PFAS exposure through biotransformation.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142612991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Kinetic multilayer models for surface chemistry in indoor environments. 室内环境表面化学动力学多层模型。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-11 DOI: 10.1039/d4em00549j
Pascale S J Lakey, Manabu Shiraiwa
{"title":"Kinetic multilayer models for surface chemistry in indoor environments.","authors":"Pascale S J Lakey, Manabu Shiraiwa","doi":"10.1039/d4em00549j","DOIUrl":"10.1039/d4em00549j","url":null,"abstract":"<p><p>Multiphase interactions and chemical reactions at indoor surfaces are of particular importance due to their impact on air quality in indoor environments with high surface to volume ratios. Kinetic multilayer models are a powerful tool to simulate various gas-surface interactions including partitioning, diffusion and multiphase chemistry of indoor compounds by treating mass transport and chemical reactions in a number of model layers in the gas and condensed phases with a flux-based approach. We have developed a series of kinetic multilayer models that have been applied to describe multiphase chemistry and interactions indoors. They include the K2-SURF model treating the reversible adsorption of volatile organic compounds on surfaces, the KM-BL model treating diffusion through an indoor surface boundary layer, the KM-FILM model treating organic film formation by multi-layer adsorption and film growth by absorption of indoor compounds, and the KM-SUB-Skin-Clothing model treating reactions of ozone with skin lipids in skin and clothing. We also developed the effective mass accommodation coefficient that can treat surface partitioning by effectively taking into account kinetic limitations of bulk diffusion. In this study we provide detailed instructions and code annotations of these models for the model user. Example sensitivity simulations that investigate the impact of input parameters are presented to help with familiarization to the codes. The user can adapt the codes as required to model experimental and indoor field campaign measurements, can use the codes to gain insights into important reactions and processes, and can extrapolate to new conditions that may not be accessible by measurements.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142612992","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Domestic groundwater wells in Appalachia show evidence of low-dose, complex mixtures of legacy pollutants† 阿巴拉契亚地区的家用地下水井显示了低剂量、复杂的遗留污染物混合物。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-06 DOI: 10.1039/D4EM00364K
Nicolette A. Bugher, Boya Xiong, Runako I. Gentles, Lukas D. Glist, Helen G. Siegel, Nicholaus P. Johnson, Cassandra J. Clark, Nicole C. Deziel, James E. Saiers and Desiree L. Plata
{"title":"Domestic groundwater wells in Appalachia show evidence of low-dose, complex mixtures of legacy pollutants†","authors":"Nicolette A. Bugher, Boya Xiong, Runako I. Gentles, Lukas D. Glist, Helen G. Siegel, Nicholaus P. Johnson, Cassandra J. Clark, Nicole C. Deziel, James E. Saiers and Desiree L. Plata","doi":"10.1039/D4EM00364K","DOIUrl":"10.1039/D4EM00364K","url":null,"abstract":"<p >Lack of water quality data for private drinking water sources prevents robust evaluation of exposure risk for communities co-located with historically contaminated sites and ongoing industrial activity. Areas of the Appalachian region of the United States (<em>i.e.</em>, Pennsylvania, Ohio and West Virginia) contain extensive hydraulic fracturing activity, as well as other extractive and industrial technologies, in close proximity to communities reliant on private drinking water sources, creating concern over potential groundwater contamination. In this study, we characterized volatile organic compound (VOC) occurrence at 307 private groundwater well sites within Pennsylvania, Ohio, and West Virginia. The majority (97%) of water samples contained at least one VOC, while the average number of VOCs detected at a given site was 5 ± 3. The majority of individual VOC concentrations fell below applicable U.S. Environmental Protection Agency (EPA) Maximum Contamination Levels (MCLs), except for chloroform (MCL of 80 μg L<small><sup>−1</sup></small>; <em>n</em> = 1 at 98 μg L<small><sup>−1</sup></small>), 1,2-dibromoethane (MCL of 0.05 μg L<small><sup>−1</sup></small>; <em>n</em> = 3 ranging from 0.05 to 0.35 μg L<small><sup>−1</sup></small>), and 1,2-dibromo-3-chloropropane (MCL of 0.2 μg L<small><sup>−1</sup></small>; <em>n</em> = 7 ranging from 0.20 to 0.58 μg L<small><sup>−1</sup></small>). To evaluate well susceptibility to VOCs from industrial activity, distance to hydraulic fracturing site was used to assess correlations with contaminant occurrences. Proximity to closest hydraulic fracturing well-site revealed no statistically significant linear relationships with either individual VOC concentrations, or frequency of VOC detections. Evaluation of other known industrial contamination sites (<em>e.g.</em>, US EPA Superfund sites) revealed elevated levels of three VOCs (chloroform, toluene, benzene) in groundwaters within 10 km of those Superfund sites in West Virginia and Ohio, illuminating possible point source influence. Lack of correlation between VOC concentrations and proximity to specific point sources indicates complex geochemical processes governing trace VOC contamination of private drinking water sources. While individual concentrations of VOCs fell well below recommended human health levels, the low dose exposure to multiple VOCs occurring in drinking supplies for Appalachian communities was noted, highlighting the importance of groundwater well monitoring.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" 12","pages":" 2250-2263"},"PeriodicalIF":4.3,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/em/d4em00364k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142581049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Emerging investigator series: open dumping and burning: an overlooked source of terrestrial microplastics in underserved communities. 新晋调查员系列:露天倾倒和焚烧:服务不足社区中被忽视的陆地微塑料来源。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-04 DOI: 10.1039/d4em00439f
Kendra Z Hess, Kyle R Forsythe, Xuewen Wang, Andrea Arredondo-Navarro, Gwen Tipling, Jesse Jones, Melissa Mata, Victoria Hughes, Christine Martin, John Doyle, Justin Scott, Matteo Minghetti, Andrea Jilling, José M Cerrato, Eliane El Hayek, Jorge Gonzalez-Estrella
{"title":"Emerging investigator series: open dumping and burning: an overlooked source of terrestrial microplastics in underserved communities.","authors":"Kendra Z Hess, Kyle R Forsythe, Xuewen Wang, Andrea Arredondo-Navarro, Gwen Tipling, Jesse Jones, Melissa Mata, Victoria Hughes, Christine Martin, John Doyle, Justin Scott, Matteo Minghetti, Andrea Jilling, José M Cerrato, Eliane El Hayek, Jorge Gonzalez-Estrella","doi":"10.1039/d4em00439f","DOIUrl":"10.1039/d4em00439f","url":null,"abstract":"<p><p>Open dumping and burning of solid waste are widely practiced in underserved communities lacking access to solid waste management facilities; however, the generation of microplastics from these sites has been overlooked. We report elevated concentrations of microplastics (MPs) in soil of three solid waste open dump and burn sites: a single-family site in Tuttle, Oklahoma, USA, and two community-wide sites in Crow Agency and Lodge Grass, Montana, USA. We extracted, quantified, and characterized MPs from two soil depths (0-9 cm and 9-18 cm). The average of abundance of particles found at community-wide sites three sites (18, 460 particles kg<sup>-1</sup> soil) equals or exceeds reported concentrations from currently understood sources of MPs including biosolids application and other agricultural practices. Attenuated total reflectance Fourier transformed infrared (ATR-FTIR) identified polyethylene as the dominant polymer across all sites (46.2-84.8%). We also detected rayon (≤11.5%), polystyrene (up to 11.5%), polyethylene terephthalate (≤5.1), polyvinyl chloride (≤4.4%), polyester (≤3.1), and acrylic (≤2.2%). Burned MPs accounted for 76.3 to 96.9% of the MPs found in both community wide dumping sites. These results indicate that solid waste dumping and burning activities are a major source of thermally oxidized MPs for the surrounding terrestrial environment with potential to negatively affect underserved communities.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11533025/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142566396","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Mobile monitoring reveals the importance of non-vehicular particulate matter sources in London† 移动监测显示了伦敦非车载颗粒物来源的重要性。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-04 DOI: 10.1039/D4EM00552J
Samuel Wilson, Naomi J. Farren, Shona E. Wilde, Rebecca L. Wagner, James D. Lee, Lauren E. Padilla, Greg Slater, Daniel Peters and David. C. Carslaw
{"title":"Mobile monitoring reveals the importance of non-vehicular particulate matter sources in London†","authors":"Samuel Wilson, Naomi J. Farren, Shona E. Wilde, Rebecca L. Wagner, James D. Lee, Lauren E. Padilla, Greg Slater, Daniel Peters and David. C. Carslaw","doi":"10.1039/D4EM00552J","DOIUrl":"10.1039/D4EM00552J","url":null,"abstract":"<p >This study uses mobile monitoring to gain a better understanding of particulate matter (PM) sources in two areas of Central and Outer London, UK. We find that, unlike emissions of nitrogen oxides (NO + NO<small><sub>2</sub></small> = NO<small><sub><em>x</em></sub></small>), which are elevated in Central London due to the high number of diesel vehicles and congestion, fine particulate matter (PM<small><sub>2.5</sub></small>) emissions are well-controlled. This finding provides evidence for the effectiveness of vehicle particulate filters, supporting the view that their widespread adoption has mitigated PM<small><sub>2.5</sub></small> emissions, even in the highly dieselized area of Central London. However, mobile monitoring also reveals infrequent elevated PM<small><sub>2.5</sub></small> concentrations caused by malfunctioning vehicles. These events were confirmed through simultaneous measurements of PM<small><sub>2.5</sub></small> and sulfur dioxide (SO<small><sub>2</sub></small>), the latter being a strong tracer of engine lubricant combustion. A single event from a gasoline car, representing just 0.15% of the driving distance in Outer London, was responsible for 7.4% of the ΔPM<small><sub>2.5</sub></small> concentration above background levels, highlighting the ongoing importance of addressing high-emission vehicles. In a novel application of mobile monitoring, we demonstrate the ability to identify and quantify non-vehicular sources of PM. Among the sources unambiguously identified are construction activities, which result in elevated concentrations of coarse particulate matter (PM<small><sub>coarse</sub></small> = PM<small><sub>10</sub></small> − PM<small><sub>2.5</sub></small>). The mobile measurements clearly highlight the spatial extent of the influence of such sources, which would otherwise be difficult to determine. Furthermore, these sources are shown to be weather-dependent, with PM<small><sub>coarse</sub></small> concentrations reduced by 62.1% during wet conditions compared to dry ones.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" 12","pages":" 2145-2157"},"PeriodicalIF":4.3,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/em/d4em00552j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142612994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A methodology for estimating indoor sources contributing to PM2.5† 估算导致 PM2.5 的室内来源的方法。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-01 DOI: 10.1039/D4EM00538D
Shiva Nourani, Ana María Villalobos and Héctor Jorquera
{"title":"A methodology for estimating indoor sources contributing to PM2.5†","authors":"Shiva Nourani, Ana María Villalobos and Héctor Jorquera","doi":"10.1039/D4EM00538D","DOIUrl":"10.1039/D4EM00538D","url":null,"abstract":"<p >Quantifying source contributions to indoor PM<small><sub>2.5</sub></small> levels by indoor PM<small><sub>2.5</sub></small> sources has been limited by the costs associated with chemical speciation analyses of indoor PM<small><sub>2.5</sub></small> samples. Here, we propose a new methodology to estimate this contribution. We applied FUzzy SpatioTemporal Apportionment (FUSTA) to a database of indoor and outdoor PM<small><sub>2.5</sub></small> concentrations in school classrooms plus surface meteorological data to determine the main spatiotemporal patterns (STPs) of PM<small><sub>2.5</sub></small>. We found four dominant STPs in outdoor PM<small><sub>2.5</sub></small>, and we denoted them as regional, overnight mix, traffic, and secondary PM<small><sub>2.5</sub></small>. For indoor PM<small><sub>2.5,</sub></small> we found the same four outdoor STPs plus another STP with a distinctive temporal evolution characteristic of indoor-generated PM<small><sub>2.5</sub></small>. Concentration peaks were evident for this indoor STP due to children's activities and classroom housekeeping, and there were minimum contributions on sundays when schools were closed. The average indoor-generated estimated contribution to PM<small><sub>2.5</sub></small> was 5.7 μg m<small><sup>−3</sup></small>, which contributed to 17% of the total PM<small><sub>2.5</sub></small>, and if we consider only school hours, the respective figures are 8.1 μg m<small><sup>−3</sup></small> and 22%. A cluster-wise indoor–outdoor PM<small><sub>2.5</sub></small> regression was applied to estimate STP-specific infiltration factors (<em>F</em><small><sub>inf</sub></small>) per school. The median and interquartile range (IQR) values for <em>F</em><small><sub>inf</sub></small> are 0.83 [0.7–0.89], 0.76 [0.68–0.84], 0.72 [0.64–0.81], and 0.7 [0.62–0.9], for overnight mix, secondary, traffic, and regional sources, respectively. This cost-effective methodology can identify the indoor-generated contributions to indoor PM<small><sub>2.5</sub></small>, including their temporal variability.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" 12","pages":" 2288-2296"},"PeriodicalIF":4.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/em/d4em00538d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142612988","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantitative read-across structure-property relationship (q-RASPR): a novel approach to estimate the bioaccumulative potential for diverse classes of industrial chemicals in aquatic organisms. 定量读取-交叉结构-属性关系(q-RASPR):一种估算不同类别工业化学品在水生生物体内生物累积潜力的新方法。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-01 DOI: 10.1039/d4em00374h
Prodipta Bhattacharyya, Pabitra Samanta, Ankur Kumar, Shubha Das, Probir Kumar Ojha
{"title":"Quantitative read-across structure-property relationship (q-RASPR): a novel approach to estimate the bioaccumulative potential for diverse classes of industrial chemicals in aquatic organisms.","authors":"Prodipta Bhattacharyya, Pabitra Samanta, Ankur Kumar, Shubha Das, Probir Kumar Ojha","doi":"10.1039/d4em00374h","DOIUrl":"10.1039/d4em00374h","url":null,"abstract":"<p><p>The Bioconcentration Factor (BCF) is used to evaluate the bioaccumulation potential of chemical substances in reference organisms, and it directly correlates with ecotoxicity. Traditional <i>in vivo</i> BCF estimation methods are costly, time-consuming, and involve animal sacrifice. Many <i>in silico</i> technologies are used to avoid the problems associated with <i>in vivo</i> testing. This study aims to develop a quantitative read across structure-property relationship (q-RASPR) model using a structurally diverse dataset consisting of 1303 compounds by combining quantitative structure-property relationship (QSPR) and read-across (RA) algorithms. The model incorporates simple, interpretable, and reproducible 2D molecular descriptors along with RASAR descriptors. The PLS-based q-RASPR model demonstrated robust performance with internal validation metrics (<i>R</i><sup>2</sup> = 0.727 and <i>Q</i><sup>2</sup><sub>(LOO)</sub> = 0.723) and external validation metrics (<i>Q</i><sup>2</sup><sub>F1</sub> = 0.739, <i>Q</i><sup>2</sup><sub>F2</sub> = 0.739, and CCC = 0.858). These results indicate that the q-RASPR model is statistically superior to the corresponding QSPR model. Furthermore, screening of 1694 compounds from the Pesticide Properties Database (PPDB) was performed using the PLS-based q-RASPR model for assessing the eco-toxicological bioaccumulative potential of various compounds, ensuring the external predictability of the developed model and confirming the real-world application of the developed model. This model offers a reliable tool for predicting the BCF of new or untested compounds, thereby helping to develop safe and environment-friendly chemicals.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142556590","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Commercial kitchen operations produce a diverse range of gas-phase reactive nitrogen species. 商业厨房操作会产生多种气相活性氮。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-11-01 DOI: 10.1039/d4em00491d
Leigh R Crilley, Jenna C Ditto, Melodie Lao, Zilin Zhou, Jonathan P D Abbatt, Arthur W H Chan, Trevor C VandenBoer
{"title":"Commercial kitchen operations produce a diverse range of gas-phase reactive nitrogen species.","authors":"Leigh R Crilley, Jenna C Ditto, Melodie Lao, Zilin Zhou, Jonathan P D Abbatt, Arthur W H Chan, Trevor C VandenBoer","doi":"10.1039/d4em00491d","DOIUrl":"10.1039/d4em00491d","url":null,"abstract":"<p><p>Gas-phase reactive nitrogen species (N<sub>r</sub>) are important drivers of indoor air quality. Cooking and cleaning are significant direct sources indoors, whose emissions will vary depending on activity and materials used. Commercial kitchens experience regular high volumes of both cooking and cleaning, making them ideal study locations for exploring emission factors from these sources. Here, we present a total N<sub>r</sub> (tN<sub>r</sub>) budget and contributions of key species NO, NO<sub>2</sub>, acidic N<sub>r</sub> (primarily HONO) and basic N<sub>r</sub> (primarily NH<sub>3</sub>) using novel instrumentation in a commercial kitchen over a two-week period. In general, highest tN<sub>r</sub> was observed in the morning and driven compositionally by NO, indicative of cooking events in the kitchen. The observed HONO and basic N<sub>r</sub> levels were unexpectedly stable throughout the day, despite the dynamic and high air change rate in the kitchen. After summing the measured NO<sub><i>x</i></sub>, HONO and N<sub>r,base</sub> fractions, there was on average 5 ppbv of N<sub>r</sub> unaccounted for, expected to be dominated by neutral N<sub>r</sub> species. Using co-located measurements from a proton transfer reaction mass spectrometer (PTR-MS), we propose the identities for these major N<sub>r</sub> species from cooking and cleaning that contributed to N<sub>r,base</sub> and the neutral fraction of tN<sub>r</sub>. When focused specifically on cooking events in the kitchen, a vast array of N-containing species was observed by the PTR-MS. Reproducibly, oxygenated N-containing class ions (C<sub>1-12</sub>H<sub>3-24</sub>O<sub>1-4</sub>N<sub>1-3</sub>), consistent with the known formulae of amides, were observed during meat cooking and may be good cooking tracers. During cleaning, an unexpectedly high level of chloramines was observed, with monochloramine dominating the profile, as emitted directly from HOCl based cleaners or through surface reactions with reduced-N species. For many species within the tN<sub>r</sub> budget, including HONO, acetonitrile and basic N<sub>r</sub> species, we observed stable levels day and night despite the high air change rate during the day (>27 h<sup>-1</sup>). The stable levels for these species point to large surface reservoirs which act as a significant indoor source, that will be transported outdoors with ventilation.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" ","pages":""},"PeriodicalIF":4.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142556587","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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
Mobility of biochar-derived dissolved organic matter and its effects on sulfamerazine transport through saturated soil porous media† 生物炭溶解有机物的流动性及其对磺胺甲基嘧啶在饱和土壤多孔介质中迁移的影响。
IF 4.3 3区 环境科学与生态学
Environmental Science: Processes & Impacts Pub Date : 2024-10-31 DOI: 10.1039/D4EM00143E
Mengya Liu, Xiaochen Liu, Yalu Hu, Qiang Zhang, Usman Farooq, Zhichong Qi and Laotao Lu
{"title":"Mobility of biochar-derived dissolved organic matter and its effects on sulfamerazine transport through saturated soil porous media†","authors":"Mengya Liu, Xiaochen Liu, Yalu Hu, Qiang Zhang, Usman Farooq, Zhichong Qi and Laotao Lu","doi":"10.1039/D4EM00143E","DOIUrl":"10.1039/D4EM00143E","url":null,"abstract":"<p >Dissolved organic matter (DOM) released from biochar may impact antibiotic mobility and environmental fate in subsurface environments. Here, DOM samples derived from biochars (BDOM) generated by pyrolyzing corn straw at 300, 450, and 600 °C were employed to elucidate the mobility characteristics of these organic substances and their influences on the transport of sulfamerazine (SMZ, a typical sulfonamide antibiotic) in soil porous media. The results demonstrated that BDOM produced at a lower pyrolysis temperature exhibited greater mobility owing to the weaker hydrophobic and H-bonding interactions between BDOM and soil particles. Additionally and importantly, BDOM facilitated the promotion of SMZ mobility owing to the increased electrostatic repulsion between SMZ<small><sup>−</sup></small> forms and soil grains, the steric hindrance effect induced by the deposition of organic matter, and the competitive retention between SMZ molecules and BDOM. Meanwhile, the promotion effects of BDOM enhanced with improving pyrolysis temperature owing to the promoted deposition of organic matter on soil surfaces and the strengthened electrostatic repulsion. Moreover, the facilitated effects of BDOM on SMZ mobility declined as the solution pH values were raised from 5.0 to 9.0 or the flow rate increased from 0.18 to 0.51 cm min<small><sup>−1</sup></small>. This trend was due to decreased deposition competition and the steric effect caused by decreased retention of BDOM on soil particles. Furthermore, the cation-bridging effect emerged as an important mechanism contributing to the promotion effects of BDOM when the solution contained divalent cations (Cu<small><sup>2+</sup></small> or Ca<small><sup>2+</sup></small>). Moreover, a two-site non-equilibrium model was used to interpret the controlling mechanisms for the effects of BDOM on the transport of SMZ. Findings from this work highlight that biochar-derived dissolved organic matter can remarkably affect the environmental behaviors of antibiotics in aquatic environments.</p>","PeriodicalId":74,"journal":{"name":"Environmental Science: Processes & Impacts","volume":" 12","pages":" 2264-2278"},"PeriodicalIF":4.3,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142612995","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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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