Thilina K. Jayawardana, Aaron A. Goodarzi, Ebba U. Kurz, Tatek Temesgen and Susana Y. Kimura*,
{"title":"Toxicity of Haloacetonitrile Mixtures to a Normal Tissue-Derived Human Cell Line: Are They Additive, Synergistic, or Antagonistic?","authors":"Thilina K. Jayawardana, Aaron A. Goodarzi, Ebba U. Kurz, Tatek Temesgen and Susana Y. Kimura*, ","doi":"10.1021/acs.estlett.5c0020010.1021/acs.estlett.5c00200","DOIUrl":"https://doi.org/10.1021/acs.estlett.5c00200https://doi.org/10.1021/acs.estlett.5c00200","url":null,"abstract":"<p >Haloacetonitriles (HANs)─a class of nitrogen-containing disinfection byproducts found in treated drinking water─are cytotoxic and genotoxic to mammalian cells. However, most cell toxicity data have been ascertained by using transformed animal- or cancer-derived human cell lines. In this study, we evaluated the cytotoxicity of individual chloro-, bromo-, and iodo-acetonitrile (ClCH<sub>2</sub>CN, BrCH<sub>2</sub>CN, and ICH<sub>2</sub>CN) and their mixtures using normal tissue-derived human epithelium-derived RPE-1<sup>hTERT</sup> cells. The order for individual HAN cytotoxicity from most to least toxic was ICH<sub>2</sub>CN > BrCH<sub>2</sub>CN ≫ ClCH<sub>2</sub>CN with the inhibitory concentration that reduced the cell viability by 50% of the untreated cells (IC<sub>50</sub>) of 2.52 ± 0.19, 7.24 ± 0.68, and 190 ± 18.5 μM, respectively. For HAN mixtures, cytotoxicity from most to least toxic was BrCH<sub>2</sub>CN+ICH<sub>2</sub>CN > ICH<sub>2</sub>CN+ClCH<sub>2</sub>CN ≈ ClCH<sub>2</sub>CN+BrCH<sub>2</sub>CN+ICH<sub>2</sub>CN > ClCH<sub>2</sub>CN+BrCH<sub>2</sub>CN with a total IC<sub>50</sub> of 4.65 ± 0.71, 8.12 ± 1, 7.91 ± 0.64, and 13.6 ± 2.04 μM, respectively. The cytotoxicity of all four mixtures at IC<sub>50</sub> was well predicted by both concentration addition (CA) and independent action (IA) models, which confirmed additivity effects. However, the Chou–Talalay method (CT) showed antagonistic cytotoxic effects. The difference could primarily stem from the different threshold criteria of each model for additivity, synergy, and antagonism, leading to different conclusions. Results indicate that evaluating cumulative mixture toxic effects with CA, IA, and CT can improve the overall confidence of the analysis.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"476–481 476–481"},"PeriodicalIF":8.9,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143934192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"The Active Soil Layer of Thawing Permafrost Is an Emergent Source for Organic Substances of Concern to Water Resources.","authors":"Min Han, Biao Jin, Hans Peter H Arp","doi":"10.1021/acs.estlett.5c00275","DOIUrl":"10.1021/acs.estlett.5c00275","url":null,"abstract":"<p><p>The Tibetan Plateau and surrounding area are an important source of freshwater for approximately two billion people. Climate change has aggregated permafrost degradation in the Tibetan Plateau over the last few decades, mobilizing organic substances sequestrated in the permafrost. Of particular concern are the mobilized organic substances that would be considered persistent, mobile, and toxic (PMT) or very persistent and very mobile (vPvM). These PMT and vPvM substances would persist and be widespread in the downstream water distribution system, potentially threatening drinking water sources and groundwater quality. Our study evaluated and identified PMT and vPvM substances among 21 currently available literature reports that reported detected organic compounds in the active soil of permafrost. Our approach combined a standard evaluation scheme and a machine learning model. We reported that 34% of these detected compounds are PMT/vPvM substances; these compounds were of either synthetic, natural, or undefined origin. The impact that further permafrost degradation will have on releasing these PMT/vPvM substances on water resources should be prioritized.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"558-566"},"PeriodicalIF":8.9,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12080254/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144092097","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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}
{"title":"The Active Soil Layer of Thawing Permafrost Is an Emergent Source for Organic Substances of Concern to Water Resources","authors":"Min Han, Biao Jin* and Hans Peter H. Arp*, ","doi":"10.1021/acs.estlett.5c0027510.1021/acs.estlett.5c00275","DOIUrl":"https://doi.org/10.1021/acs.estlett.5c00275https://doi.org/10.1021/acs.estlett.5c00275","url":null,"abstract":"<p >The Tibetan Plateau and surrounding area are an important source of freshwater for approximately two billion people. Climate change has aggregated permafrost degradation in the Tibetan Plateau over the last few decades, mobilizing organic substances sequestrated in the permafrost. Of particular concern are the mobilized organic substances that would be considered persistent, mobile, and toxic (PMT) or very persistent and very mobile (vPvM). These PMT and vPvM substances would persist and be widespread in the downstream water distribution system, potentially threatening drinking water sources and groundwater quality. Our study evaluated and identified PMT and vPvM substances among 21 currently available literature reports that reported detected organic compounds in the active soil of permafrost. Our approach combined a standard evaluation scheme and a machine learning model. We reported that 34% of these detected compounds are PMT/vPvM substances; these compounds were of either synthetic, natural, or undefined origin. The impact that further permafrost degradation will have on releasing these PMT/vPvM substances on water resources should be prioritized.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"558–566 558–566"},"PeriodicalIF":8.9,"publicationDate":"2025-04-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.estlett.5c00275","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933981","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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}
Yuqing Ma, Ling Liu*, Yanan Xu, Jianxue Feng, Cunlong Wang, Bin Liu, Peiran Lin, Haiyang Yin, Le Sun, Ping Li and Zhi-Hua Li*,
{"title":"Aggravated Visual Toxicity of Eco-Corona on Micro(Nano)Plastics in Marine Medaka (Oryzias melastigma)","authors":"Yuqing Ma, Ling Liu*, Yanan Xu, Jianxue Feng, Cunlong Wang, Bin Liu, Peiran Lin, Haiyang Yin, Le Sun, Ping Li and Zhi-Hua Li*, ","doi":"10.1021/acs.estlett.5c0028910.1021/acs.estlett.5c00289","DOIUrl":"https://doi.org/10.1021/acs.estlett.5c00289https://doi.org/10.1021/acs.estlett.5c00289","url":null,"abstract":"<p >In marine environments, micro(nano)plastics (MNPs) and biomolecules will inevitably combine to form eco-corona. However, the presence of eco-corona may change MNP physicochemical properties, thereby impacting their biological effects. This study investigated how eco-corona influenced the visual toxicity and potential mechanisms of MNPs in marine medaka. The results showed that MNPs, with or without eco-corona, can cause eye malformation, retinal damage, eye cell apoptosis, and suppression of visual-related gene expression. Although MNPs caused visual impairments, they did not lead to abnormal behavior during light-dark alternation. Moreover, while 5 μm polystyrene microplastics (MP5) caused eye swelling, 50 nm polystyrene microplastics (NP50) resulted in more severe retinal damage. Regardless of eco-corona, NP50 induced greater activity during dark periods compared with MP5. Notably, eco-corona exacerbated retinal damage and cell apoptosis caused by MNPs, leading to increased activity. The analysis of visual-related genes revealed that eco-corona aggravated the visual toxicity of MNPs, and NP50 exhibited greater visual toxicity than MP5, regardless of eco-corona. Overall, smaller MNPs may pose higher risks to the visual system in real marine environments. This study provides novel insights into the effects of eco-corona in MNP-induced visual toxicity and highlights the importance of considering biomolecules in marine environments.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"510–517 510–517"},"PeriodicalIF":8.9,"publicationDate":"2025-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143934061","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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}
Juan Li, Yuyang Chen, Yali Li, Song Liu, Minde An, Bo Yao, Luke M. Western, Matthew Rigby, Anita L. Ganesan, Simon O’Doherty, Jianxiong Sheng, Paul B. Krummel, Honglong Yang, Haibo Yu, Liqu Chen, Huizhong Shen, Jianhuai Ye, Chen Wang, Xin Yang, Tzung-May Fu and Lei Zhu*,
{"title":"Hydrofluorocarbons (HFCs) in Southern China: High-Frequency Observations and Emission Estimates","authors":"Juan Li, Yuyang Chen, Yali Li, Song Liu, Minde An, Bo Yao, Luke M. Western, Matthew Rigby, Anita L. Ganesan, Simon O’Doherty, Jianxiong Sheng, Paul B. Krummel, Honglong Yang, Haibo Yu, Liqu Chen, Huizhong Shen, Jianhuai Ye, Chen Wang, Xin Yang, Tzung-May Fu and Lei Zhu*, ","doi":"10.1021/acs.estlett.5c0021910.1021/acs.estlett.5c00219","DOIUrl":"https://doi.org/10.1021/acs.estlett.5c00219https://doi.org/10.1021/acs.estlett.5c00219","url":null,"abstract":"<p >Hydrofluorocarbons (HFCs) are potent greenhouse gases whose global abundance continues to rise and subsequently warm the Earth. Southern China is a rapidly developing region that has experienced a sharp increase in its HFC consumption. Here, we present the first high-frequency HFC observations in Southern China from 2022 to 2023, analyzing the atmospheric mole fractions of four HFCs (HFC-134a, HFC-32, HFC-125, and HFC-143a) and using inverse modeling to estimate their emissions in Southern China. We find that HFC emissions in Southern China are primarily concentrated in Jiangsu, Zhejiang, and Guangdong, with Jiangsu having the highest HFC-134a emissions (4.1 ± 0.5 Gg yr<sup>–1</sup>, ± 1 standard deviation). HFC-125 and HFC-32 emissions are elevated in Anhui, Jiangsu, and Guangdong, while HFC-143a emissions are predominantly in Jiangsu and Zhejiang. From 2022–2023, HFC emissions in the Pearl River Delta are expected to increase, while in the Yangtze River Delta, HFC-134a, HFC-125, and HFC-32 emissions are 94.2% ± 54.6%, 200.9% ± 28.7%, and 187.5% ± 24.2% higher than 2012–2016 levels, respectively. The rise in HFC consumption and the delayed emissions from HFC banks in Southern China highlight the necessity of estimating HFC emissions. Our findings will support local emission reduction policies and contribute to global climate change efforts.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"599–606 599–606"},"PeriodicalIF":8.9,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933727","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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}
Juan Li, Yuyang Chen, Yali Li, Song Liu, Minde An, Bo Yao, Luke M Western, Matthew Rigby, Anita L Ganesan, Simon O'Doherty, Jianxiong Sheng, Paul B Krummel, Honglong Yang, Haibo Yu, Liqu Chen, Huizhong Shen, Jianhuai Ye, Chen Wang, Xin Yang, Tzung-May Fu, Lei Zhu
{"title":"Hydrofluorocarbons (HFCs) in Southern China: High-Frequency Observations and Emission Estimates.","authors":"Juan Li, Yuyang Chen, Yali Li, Song Liu, Minde An, Bo Yao, Luke M Western, Matthew Rigby, Anita L Ganesan, Simon O'Doherty, Jianxiong Sheng, Paul B Krummel, Honglong Yang, Haibo Yu, Liqu Chen, Huizhong Shen, Jianhuai Ye, Chen Wang, Xin Yang, Tzung-May Fu, Lei Zhu","doi":"10.1021/acs.estlett.5c00219","DOIUrl":"10.1021/acs.estlett.5c00219","url":null,"abstract":"<p><p>Hydrofluorocarbons (HFCs) are potent greenhouse gases whose global abundance continues to rise and subsequently warm the Earth. Southern China is a rapidly developing region that has experienced a sharp increase in its HFC consumption. Here, we present the first high-frequency HFC observations in Southern China from 2022 to 2023, analyzing the atmospheric mole fractions of four HFCs (HFC-134a, HFC-32, HFC-125, and HFC-143a) and using inverse modeling to estimate their emissions in Southern China. We find that HFC emissions in Southern China are primarily concentrated in Jiangsu, Zhejiang, and Guangdong, with Jiangsu having the highest HFC-134a emissions (4.1 ± 0.5 Gg yr<sup>-1</sup>, ± 1 standard deviation). HFC-125 and HFC-32 emissions are elevated in Anhui, Jiangsu, and Guangdong, while HFC-143a emissions are predominantly in Jiangsu and Zhejiang. From 2022-2023, HFC emissions in the Pearl River Delta are expected to increase, while in the Yangtze River Delta, HFC-134a, HFC-125, and HFC-32 emissions are 94.2% ± 54.6%, 200.9% ± 28.7%, and 187.5% ± 24.2% higher than 2012-2016 levels, respectively. The rise in HFC consumption and the delayed emissions from HFC banks in Southern China highlight the necessity of estimating HFC emissions. Our findings will support local emission reduction policies and contribute to global climate change efforts.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"599-606"},"PeriodicalIF":8.9,"publicationDate":"2025-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC12080478/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144092084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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}
Michael J. Davern, Yufan Hu, Gabrielle V. West, Yoonsub Kim, Margot H. Francini, Glenn C. Morrison, Yue Zhang, Barbara J. Turpin* and Jason D. Surratt*,
{"title":"Online Iodide Chemical Ionization Mass Spectrometry (I-CIMS) Enables Occupational Inhalation Exposure Assessment of 6:2 Fluorotelomer Alcohol (6:2 FTOH) Emitted to Air during Floor Waxing","authors":"Michael J. Davern, Yufan Hu, Gabrielle V. West, Yoonsub Kim, Margot H. Francini, Glenn C. Morrison, Yue Zhang, Barbara J. Turpin* and Jason D. Surratt*, ","doi":"10.1021/acs.estlett.5c0025810.1021/acs.estlett.5c00258","DOIUrl":"https://doi.org/10.1021/acs.estlett.5c00258https://doi.org/10.1021/acs.estlett.5c00258","url":null,"abstract":"<p >Fluorotelomer alcohols (FTOHs) are a class of per- and polyfluoroalkyl substances (PFAS) that have been reported in both indoor and outdoor air and are found in an array of consumer products, including waterproof textiles, fast food contact papers, and floor waxes. Time-integrated offline sampling methods for airborne FTOHs generally require sampling times of hours to weeks. Thus, integrated methods fail to capture the real-time dynamic behavior of sources, sinks, and exposure. Herein, we demonstrate the use of iodide chemical ionization mass spectrometry (I-CIMS) in capturing the real-time concentration dynamics of 6:2 FTOH in air during floor stripping and waxing in a university laboratory. Peak 6:2 FTOH concentrations during application of floor wax were 456.9, 406.3, and 263.2 ng m<sup>–3</sup>, respectively, for three layers of wax (60 s averages). Additionally, the average 6:2 FTOH emission factor per wax layer was 5.10 ± 0.17 μg m<sup>–2</sup>. We estimate a range of potential inhalation exposures from 1.6 to 460 ng kg<sup>–1</sup>, depending on ventilation and workplace practices. Some 6:2 FTOH is expected to biotransform to three terminal acids (perfluorohexanoic acid, perfluoroheptanoic acid, and 5:3 fluorotelomer carboxylic acid), increasing blood serum concentrations of perfluorocarboxylic acids by an estimated 0.01–3.8 ng mL<sup>–1</sup> following application of three wax layers.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"607–612 607–612"},"PeriodicalIF":8.9,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933976","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Ferritin Protein Nanocages for Selective Separation and Recovery of Critical Metals","authors":"Zhiqian Han, Yifei Ma and Meng Wang*, ","doi":"10.1021/acs.estlett.5c0018110.1021/acs.estlett.5c00181","DOIUrl":"https://doi.org/10.1021/acs.estlett.5c00181https://doi.org/10.1021/acs.estlett.5c00181","url":null,"abstract":"<p >Recycling critical metals from waste streams is increasingly important to meet the rising demand for clean energy technologies and to reduce the environmental impact of ore mining. A key step in this process is the selective separation and recovery of high-grade metals from waste leachates containing complex metal mixtures; however, current strategies are limited by high chemical, energy, and resource consumption, substantial financial costs, and the production of hazardous byproducts. Herein, we report the pioneering use of ferritin─self-assembling protein nanocages with porous, hollow structures and supercharged inner surfaces─as a high-efficiency biosorbent for eco-friendly, selective metal recovery from mixtures. Ferritin nanocages adsorbed cobalt (Co<sup>2+</sup>), nickel (Ni<sup>2+</sup>), and lithium (Li<sup>+</sup>) primarily through electrostatic interactions, localizing the adsorbed metal cations within their cavities. Adsorption isotherms indicated significantly more effective adsorption of Co<sup>2+</sup> and Ni<sup>2+</sup> compared to Li<sup>+</sup>, enabling efficient Co<sup>2+</sup>/Ni<sup>2+</sup> separation from Li<sup>+</sup>. Leveraging ferritin’s ability to concentrate adsorbed metal cations within cavities enabled selective recovery of Co<sup>2+</sup> as nearly 95% pure solid carbonate salts from Co<sup>2+</sup>/Li<sup>+</sup> mixtures through single-step precipitation under mild conditions, while Li<sup>+</sup> remained in solution. This research opens new avenues for using ferritin nanocages in selective metal separation and recovery from waste streams via simple, environmentally benign adsorption–precipitation processes.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"567–572 567–572"},"PeriodicalIF":8.9,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.estlett.5c00181","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933706","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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}
Samuel J. Cliff, Haley McNamara Byrne, Allen H. Goldstein and Joshua S. Apte*,
{"title":"Dramatic Air Quality Improvements after the Complete Electrification of a Commuter Rail System","authors":"Samuel J. Cliff, Haley McNamara Byrne, Allen H. Goldstein and Joshua S. Apte*, ","doi":"10.1021/acs.estlett.4c0109610.1021/acs.estlett.4c01096","DOIUrl":"https://doi.org/10.1021/acs.estlett.4c01096https://doi.org/10.1021/acs.estlett.4c01096","url":null,"abstract":"<p >To limit the impact of climate change, there is an urgent requirement for infrastructure decarbonization and a transition to lower-emission energy systems. This is expected to result in local air quality co-benefits. However, quantification of these benefits through direct observations is often difficult because most transitions involve a gradual technological substitution over years or decades. Here, we report on a unique case study of local air quality improvements resulting from the rapid and complete transition of the Caltrain commuter rail system (California, USA) from diesel to electric operation over 6 weeks in 2024. At two measurement sites within the San Francisco station, concentrations of black carbon particles (BC, a major diesel exhaust constituent) dropped by 1.9 and 0.6 μg m<sup>–3</sup>. In addition, BC exposure on board the trains decreased on average by 89% and up to 17 μg m<sup>–3</sup> per ride, where journey direction, proximity to the locomotive, and number of stops are key factors in rail car pollutant concentrations powered by diesel engines. Given that dozens of similarly equipped, diesel-operated commuter rail systems exist across the U.S., there is substantial potential for air pollution exposure reductions elsewhere through future electrification projects.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"587–592 587–592"},"PeriodicalIF":8.9,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/epdf/10.1021/acs.estlett.4c01096","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933863","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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}
Xiang Huang, Wangjing Zhai, Wenyuan Su, Zhendong Yang, Wenqing Liang, Pu Wang, Ting Ruan* and Guibin Jiang,
{"title":"Exploration of Chemical Space Covered by Nontarget Screening Based on the Prediction of Chemical Substances Amenable to LC-HRMS Analysis","authors":"Xiang Huang, Wangjing Zhai, Wenyuan Su, Zhendong Yang, Wenqing Liang, Pu Wang, Ting Ruan* and Guibin Jiang, ","doi":"10.1021/acs.estlett.5c0029310.1021/acs.estlett.5c00293","DOIUrl":"https://doi.org/10.1021/acs.estlett.5c00293https://doi.org/10.1021/acs.estlett.5c00293","url":null,"abstract":"<p >Nontarget screening (NTS) is a promising analytical technique for tracking emerging pollutants. However, the exact chemical space that can be covered by the method remains to be determined. A text-mining study in the literature noted that the number of compounds currently reported by NTS via liquid chromatography-high resolution mass spectrometry (LC-HRMS) was only about 2% of the approximate chemical space (i.e., NORMAN SusDat database). In view of the basic requirement on the presence of parent (MS<sup>1</sup>) and daughter (MS<sup>2</sup>) ions at environmentally relevant concentrations for chemical identification, a binary classification model of artificial neural networks was developed based on the measured mass spectrum data of 1255 unique chemical substances. It was used to estimate the percentage of compounds amenable to LC-HRMS analysis from a broad range of candidates in chemical inventories. Molecular descriptors related to molecular size, branching, electronic states of atoms, and molecular charge distributions showed significant impacts on the sensitivity of the model. The predicted amenable compounds in the positive and negative modes of electrospray ionization accounted for about 41% and 23% of the approximate chemical space when the same database was used for comparison, suggesting a great potential for NTS within the LC-HRMS platform.</p>","PeriodicalId":37,"journal":{"name":"Environmental Science & Technology Letters Environ.","volume":"12 5","pages":"661–667 661–667"},"PeriodicalIF":8.9,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143933864","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"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}