{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,4]],"date-time":"2025-11-04T03:43:55Z","timestamp":1762227835890,"version":"build-2065373602"},"reference-count":47,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,1,1]],"date-time":"2025-01-01T00:00:00Z","timestamp":1735689600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100004739","name":"Chinese Academy of Sciences Youth Innovation Promotion Association","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004739","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22036007","22122611"],"award-info":[{"award-number":["22036007","22122611"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Science of The Total Environment"],"published-print":{"date-parts":[[2025,1]]},"DOI":"10.1016\/j.scitotenv.2024.178320","type":"journal-article","created":{"date-parts":[[2025,1,4]],"date-time":"2025-01-04T16:19:20Z","timestamp":1736007560000},"page":"178320","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["Effective prediction of organosilicon molecular structures and risks in aquatic environment with machine learning"],"prefix":"10.1016","volume":"959","author":[{"given":"Shengyu","family":"Cao","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Youliang","family":"Tian","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rusong","family":"Zhao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wen","family":"Gu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Song","family":"Tang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lin","family":"Xu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yaqi","family":"Cai","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.scitotenv.2024.178320_bb0005","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1016\/j.jhazmat.2018.09.047","article-title":"Development and application of retention time prediction models in the suspect and non-target screening of emerging contaminants","volume":"363","author":"Aalizadeh","year":"2019","journal-title":"J. Hazard. Mater."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0010","doi-asserted-by":"crossref","first-page":"1895","DOI":"10.1016\/j.jhydrol.2014.10.009","article-title":"Modelling of dissolved oxygen in the Danube River using artificial neural networks and Monte Carlo Simulation uncertainty analysis","volume":"519","author":"Antanasijevi\u0107","year":"2014","journal-title":"J. Hydrol."},{"issue":"13","key":"10.1016\/j.scitotenv.2024.178320_bb0015","doi-asserted-by":"crossref","first-page":"4648","DOI":"10.1021\/es800106g","article-title":"Policies for chemical Hazard and risk priority setting: can persistence, bioaccumulation, toxicity, and quantity information be combined?","volume":"42","author":"Arnot","year":"2008","journal-title":"Environ. Sci. Technol."},{"author":"CAFSI (China Association of Fluorine and Silicone Industry)","key":"10.1016\/j.scitotenv.2024.178320_bb0020"},{"key":"10.1016\/j.scitotenv.2024.178320_bb0025","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1016\/j.scitotenv.2019.06.192","article-title":"Assessment of gas chromatography time-of-flight mass spectrometry for the screening of semi-volatile compounds in indoor dust","volume":"688","author":"Castro","year":"2019","journal-title":"Sci. Total Environ."},{"issue":"1","key":"10.1016\/j.scitotenv.2024.178320_bb0030","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1016\/j.beem.2005.09.007","article-title":"Environmental oestrogens, cosmetics and breast cancer","volume":"20","author":"Darbre","year":"2006","journal-title":"Best Pract. Res. Clin. Endocrinol. Metab."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0035","unstructured":"ECA (European Chemicals Agency), 2023. EU proposal to list D4, D5 and D6 to the Stockholm convention on POPs [WWW Document]. Eur. Chem. Agency. URL https:\/\/echa.europa.eu\/candidate-list-table (accessed 9.11.24)."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0040","unstructured":"ECA (European Chemicals Agency), 2024. Candidate list of substances of very high concern for authorisation [WWW Document]. Eur. Chem. Agency. URL https:\/\/echa.europa.eu\/candidate-list-table (accessed 9.11.24)."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0045","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/j.scitotenv.2018.11.454","article-title":"Distribution and evaluation of the fate of cyclic volatile methyl siloxanes in the largest lake of southwest China","volume":"657","author":"Guo","year":"2019","journal-title":"Sci. Total Environ."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0050","doi-asserted-by":"crossref","DOI":"10.1016\/j.ecoenv.2021.111983","article-title":"Assessment bioaccumulation factor (BAF) of methyl siloxanes in crucian carp (Carassius auratus) around a siloxane production factory","volume":"213","author":"Guo","year":"2021","journal-title":"Ecotoxicol. Environ. Saf."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0055","doi-asserted-by":"crossref","DOI":"10.1016\/j.ecoenv.2021.112627","article-title":"Occurrence of methylsiloxanes in sediments from a subtropical river-lake system in eastern China and its implication for ecological risks","volume":"223","author":"He","year":"2021","journal-title":"Ecotoxicol. Environ. Saf."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0060","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1016\/j.envpol.2014.04.033","article-title":"Distribution, source, fate and bioaccumulation of methyl siloxanes in marine environment","volume":"191","author":"Hong","year":"2014","journal-title":"Environ. Pollut."},{"issue":"4","key":"10.1016\/j.scitotenv.2024.178320_bb0065","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1007\/s00244-008-9172-z","article-title":"Survey of organosilicone compounds, including cyclic and linear siloxanes, in personal-care and household products","volume":"55","author":"Horii","year":"2008","journal-title":"Arch. Environ. Contam. Toxicol."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0070","series-title":"Volatile Methylsiloxanes in the Environment, the Handbook of Environmental Chemistry","first-page":"33","article-title":"Main uses and environmental emissions of volatile methylsiloxanes","author":"Horii","year":"2019"},{"key":"10.1016\/j.scitotenv.2024.178320_bb0075","doi-asserted-by":"crossref","DOI":"10.1016\/j.scitotenv.2021.150821","article-title":"Spatial distribution and accumulation profiles of volatile methylsiloxanes in Tokyo Bay, Japan: mass loadings and historical trends","volume":"806","author":"Horii","year":"2022","journal-title":"Sci. Total Environ."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0080","doi-asserted-by":"crossref","DOI":"10.1016\/j.watres.2020.116224","article-title":"Phenylmethylsiloxanes and trifluoropropylmethylsiloxanes in municipal sludges from wastewater treatment plants in China: their distribution, degradation and risk assessment","volume":"185","author":"Huang","year":"2020","journal-title":"Water Res."},{"issue":"4","key":"10.1016\/j.scitotenv.2024.178320_bb0085","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0122813","article-title":"Source apportionment and risk assessment of emerging contaminants: an approach of pharmaco-signature in water systems","volume":"10","author":"Jiang","year":"2015","journal-title":"PloS One"},{"issue":"1","key":"10.1016\/j.scitotenv.2024.178320_bb0090","doi-asserted-by":"crossref","first-page":"17","DOI":"10.2174\/1570163817666200316104404","article-title":"An analysis of QSAR research based on machine learning concepts","volume":"18","author":"Keyvanpour","year":"2021","journal-title":"Curr. Drug Discov. Technol."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0095","doi-asserted-by":"crossref","DOI":"10.1016\/j.ecoinf.2021.101285","article-title":"Development of QSAR models for prediction of fish bioconcentration factors using physicochemical properties and molecular descriptors with machine learning algorithms","volume":"63","author":"Kobayashi","year":"2021","journal-title":"Ecol. Inform."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0100","doi-asserted-by":"crossref","DOI":"10.1016\/j.ecoenv.2019.109457","article-title":"Contamination characteristics of siloxanes in coastal sediment collected from industrialized bays in South Korea","volume":"182","author":"Lee","year":"2019","journal-title":"Ecotoxicol. Environ. Saf."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0105","doi-asserted-by":"crossref","DOI":"10.1016\/j.fuel.2019.116968","article-title":"Machine learning enabled high-throughput screening of hydrocarbon molecules for the design of next generation fuels","volume":"265","author":"Li","year":"2020","journal-title":"Fuel"},{"issue":"20","key":"10.1016\/j.scitotenv.2024.178320_bb0110","doi-asserted-by":"crossref","first-page":"14617","DOI":"10.1021\/acs.est.2c03345","article-title":"Comprehensive exposure studies of per- and polyfluoroalkyl substances in the general population: target, nontarget screening, and toxicity prediction","volume":"56","author":"Li","year":"2022","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0115","unstructured":"Li, P.J., 2018. China silicone industry market demand outlook 2018 [WWW Document]. Qianzhan Ind. Res. Inst. URL https:\/\/www.qianzhan.com\/analyst\/detail\/220\/180709-e9ef4c49.html (accessed 9.11.24)."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0120","doi-asserted-by":"crossref","DOI":"10.1016\/j.scitotenv.2022.153468","article-title":"Classification and identification of polar pollutants on microplastics from freshwater using nontarget screening strategy","volume":"822","author":"Li","year":"2022","journal-title":"Sci. Total Environ."},{"issue":"6","key":"10.1016\/j.scitotenv.2024.178320_bb0125","doi-asserted-by":"crossref","first-page":"1617","DOI":"10.3390\/molecules26061617","article-title":"Predictive capability of QSAR models based on the CompTox zebrafish embryo assays: an imbalanced classification problem","volume":"26","author":"Lovri\u0107","year":"2021","journal-title":"Molecules"},{"issue":"2","key":"10.1016\/j.scitotenv.2024.178320_bb0130","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1006\/taap.2000.9110","article-title":"Repeated inhalation exposure to octamethylcyclotetrasiloxane produces hepatomegaly, transient hepatic hyperplasia, and sustained hypertrophy in female fischer 344 rats in a manner similar to phenobarbital","volume":"172","author":"McKim","year":"2001","journal-title":"Toxicol. Appl. Pharmacol."},{"issue":"2","key":"10.1016\/j.scitotenv.2024.178320_bb0135","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1016\/j.reprotox.2006.12.005","article-title":"An inhalation reproductive toxicity study of octamethylcyclotetrasiloxane (D4) in female rats using multiple and single day exposure regimens","volume":"23","author":"Meeks","year":"2007","journal-title":"Reprod. Toxicol."},{"issue":"23","key":"10.1016\/j.scitotenv.2024.178320_bb0140","doi-asserted-by":"crossref","first-page":"7157","DOI":"10.1021\/es061677a","article-title":"Are there other persistent organic pollutants? A challenge for environmental chemists","volume":"40","author":"Muir","year":"2006","journal-title":"Environ. Sci. Technol."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0145","article-title":"Distribution of cyclic volatile methylsiloxanes in drinking water, tap water, surface water, and wastewater in Hanoi","volume":"285","author":"Nu Nguyen","year":"2021","journal-title":"Vietnam. Environ. Pollut."},{"issue":"1","key":"10.1016\/j.scitotenv.2024.178320_bb0150","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/j.jmgm.2008.02.004","article-title":"Screening of persistent organic pollutants by QSPR classification models: a comparative study","volume":"27","author":"Papa","year":"2008","journal-title":"J. Mol. Graph. Model."},{"issue":"5","key":"10.1016\/j.scitotenv.2024.178320_bb0155","doi-asserted-by":"crossref","first-page":"836","DOI":"10.1039\/b923843c","article-title":"QSPR as a support for the EU REACH regulation and rational design of environmentally safer chemicals: PBT identification from molecular structure","volume":"12","author":"Papa","year":"2010","journal-title":"Green Chem."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0160","doi-asserted-by":"crossref","first-page":"570","DOI":"10.1016\/j.scitotenv.2018.05.081","article-title":"Prioritization of highly exposable pharmaceuticals via a suspect\/non-target screening approach: a case study for Yeongsan River","volume":"639","author":"Park","year":"2018","journal-title":"Korea. Sci. Total Environ."},{"issue":"24","key":"10.1016\/j.scitotenv.2024.178320_bb0165","doi-asserted-by":"crossref","first-page":"31872","DOI":"10.1007\/s11356-021-13077-4","article-title":"Investigation of trace metals in riverine waterways of Bangladesh using multivariate analyses: spatial toxicity variation and potential health risk assessment","volume":"28","author":"Proshad","year":"2021","journal-title":"Environ. Sci. Pollut. Res."},{"issue":"4","key":"10.1016\/j.scitotenv.2024.178320_bb0170","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1016\/j.reprotox.2007.02.005","article-title":"Effects of octamethylcyclotetrasiloxane (D4) on the luteinizing hormone (LH) surge and levels of various reproductive hormones in female Sprague\u2013Dawley rats","volume":"23","author":"Quinn","year":"2007","journal-title":"Reprod. Toxicol."},{"issue":"1","key":"10.1016\/j.scitotenv.2024.178320_bb0175","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1093\/toxsci\/kfl185","article-title":"In vitro and in vivo evaluation of the estrogenic, androgenic, and progestagenic potential of two cyclic siloxanes","volume":"96","author":"Quinn","year":"2006","journal-title":"Toxicol. Sci."},{"issue":"12","key":"10.1016\/j.scitotenv.2024.178320_bb0180","doi-asserted-by":"crossref","first-page":"3369","DOI":"10.1016\/j.enconman.2011.07.005","article-title":"Trace compounds affecting biogas energy utilisation \u2013 a review","volume":"52","author":"Rasi","year":"2011","journal-title":"Energ. Conver. Manage."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0185","doi-asserted-by":"crossref","first-page":"530","DOI":"10.1016\/j.scitotenv.2012.10.047","article-title":"Occurrence of linear and cyclic volatile methylsiloxanes in wastewater, surface water and sediments from Catalonia","volume":"443","author":"Sanch\u00eds","year":"2013","journal-title":"Sci. Total Environ."},{"issue":"2","key":"10.1016\/j.scitotenv.2024.178320_bb0190","doi-asserted-by":"crossref","first-page":"202","DOI":"10.1016\/j.reprotox.2006.11.011","article-title":"A two-generation reproductive toxicity study of octamethylcyclotetrasiloxane (D4) in rats exposed by whole-body vapor inhalation","volume":"23","author":"Siddiqui","year":"2007","journal-title":"Reprod. Toxicol."},{"issue":"9","key":"10.1016\/j.scitotenv.2024.178320_bb0195","doi-asserted-by":"crossref","first-page":"5706","DOI":"10.1021\/acs.analchem.8b05827","article-title":"Evaluation of distance metrics and spatial autocorrelation in uniform manifold approximation and projection applied to mass spectrometry imaging data","volume":"91","author":"Smets","year":"2019","journal-title":"Anal. Chem."},{"issue":"1\u20132","key":"10.1016\/j.scitotenv.2024.178320_bb0200","doi-asserted-by":"crossref","first-page":"124","DOI":"10.1016\/j.chroma.2008.10.014","article-title":"Determination of decamethylcyclopentasiloxane in river water and final effluent by headspace gas chromatography\/mass spectrometry","volume":"1212","author":"Sparham","year":"2008","journal-title":"J. Chromatogr. A"},{"issue":"1","key":"10.1016\/j.scitotenv.2024.178320_bb0205","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/S0169-7439(97)00061-0","article-title":"Introduction to multi-layer feed-forward neural networks","volume":"39","author":"Svozil","year":"1997","journal-title":"Chemom. Intel. Lab. Syst."},{"key":"10.1016\/j.scitotenv.2024.178320_bb0210","doi-asserted-by":"crossref","first-page":"1117","DOI":"10.1016\/j.chemosphere.2017.06.092","article-title":"Cyclic and linear siloxanes in indoor air from several northern cities in Vietnam: levels, spatial distribution and human exposure","volume":"184","author":"Tran","year":"2017","journal-title":"Chemosphere"},{"key":"10.1016\/j.scitotenv.2024.178320_bb0215","doi-asserted-by":"crossref","first-page":"379","DOI":"10.1016\/j.chemosphere.2014.04.019","article-title":"A review of new and current-use contaminants in the Arctic environment: evidence of long-range transport and indications of bioaccumulation","volume":"111","author":"Vorkamp","year":"2014","journal-title":"Chemosphere"},{"issue":"5","key":"10.1016\/j.scitotenv.2024.178320_bb0220","doi-asserted-by":"crossref","first-page":"711","DOI":"10.1016\/j.chemosphere.2012.10.041","article-title":"Review of recent advances in research on the toxicity, detection, occurrence and fate of cyclic volatile methyl siloxanes in the environment","volume":"93","author":"Wang","year":"2013","journal-title":"Chemosphere"},{"issue":"18","key":"10.1016\/j.scitotenv.2024.178320_bb0225","doi-asserted-by":"crossref","first-page":"11376","DOI":"10.1021\/acs.est.0c01970","article-title":"Nontarget discovery of 11 aryl organophosphate triesters in house dust using high-resolution mass spectrometry","volume":"54","author":"Wang","year":"2020","journal-title":"Environ. Sci. Technol."},{"issue":"23","key":"10.1016\/j.scitotenv.2024.178320_bb0230","doi-asserted-by":"crossref","first-page":"12732","DOI":"10.1021\/acs.est.6b03512","article-title":"Chlorinated Methylsiloxanes generated in the papermaking process and their fate in wastewater treatment processes","volume":"50","author":"Xu","year":"2016","journal-title":"Environ. Sci. Technol."},{"issue":"5","key":"10.1016\/j.scitotenv.2024.178320_bb0235","doi-asserted-by":"crossref","first-page":"2063","DOI":"10.1007\/s11368-018-1948-9","article-title":"Cyclic volatile methylsiloxanes in sediment, soil, and surface water from Dongting Lake","volume":"18","author":"Zhang","year":"2018","journal-title":"China. J. Soils Sediments"}],"container-title":["Science of The Total Environment"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S004896972408478X?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S004896972408478X?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,11,4]],"date-time":"2025-11-04T03:41:50Z","timestamp":1762227710000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S004896972408478X"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1]]},"references-count":47,"alternative-id":["S004896972408478X"],"URL":"https:\/\/doi.org\/10.1016\/j.scitotenv.2024.178320","relation":{},"ISSN":["0048-9697"],"issn-type":[{"type":"print","value":"0048-9697"}],"subject":[],"published":{"date-parts":[[2025,1]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Effective prediction of organosilicon molecular structures and risks in aquatic environment with machine learning","name":"articletitle","label":"Article Title"},{"value":"Science of The Total Environment","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.scitotenv.2024.178320","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"178320"}}