{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:54:23Z","timestamp":1787028863091,"version":"build-2736575974"},"reference-count":60,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22206095"],"award-info":[{"award-number":["22206095"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"award":["22206095"],"award-info":[{"award-number":["22206095"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","award":["FRF-TP-22-087A1"],"award-info":[{"award-number":["FRF-TP-22-087A1"]}],"id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012226","name":"Fundamental Research Funds for the Central Universities","doi-asserted-by":"publisher","award":["FRF-BD-25-003"],"award-info":[{"award-number":["FRF-BD-25-003"]}],"id":[{"id":"10.13039\/501100012226","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012166","name":"National Key R&D Program of China","doi-asserted-by":"publisher","award":["2023YFB3810800"],"award-info":[{"award-number":["2023YFB3810800"]}],"id":[{"id":"10.13039\/501100012166","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>Understanding the adsorption of organic pollutants onto microplastics in aqueous environments is crucial for assessing their environmental behavior and ecological risks. Herein, we used density functional theory (DFT) computations to simulate the aqueous adsorption of 54 organic compounds onto three representative microplastics, namely polyethylene (PE), polyoxymethylene (POM), and polyvinyl alcohol (PVA). Afterwards, based on theoretical molecular structural descriptors, we developed six quantitative structure activity relationship (QSAR) models based on datasets of 43 and 54 organic compounds, respectively. The results demonstrated that the oxygen-containing POM and PVA microplastics exhibited weaker adsorption in the aqueous phase compared to that in the gas phase. Furthermore, it revealed that the electron-rich atoms, van der Waals volumes and molecular polarizability exert substantial effects on the adsorption process on microplastics in water. These robust QSAR models can enable the prediction of adsorption energies for various organic pollutants on microplastics, which can offer a rapid approach for generating adsorption data. Moreover, the insights into adsorption mechanisms can provide a theoretical basis for designing modified or alternative plastics with lower environmental risks.<\/jats:p>","DOI":"10.3390\/ma19071403","type":"journal-article","created":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T14:59:01Z","timestamp":1775055541000},"page":"1403","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Integrating DFT Computations and QSAR Modeling to Predict Adsorption of Organic Pollutants onto Microplastics in Aqueous Environments"],"prefix":"10.3390","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3101-0597","authenticated-orcid":false,"given":"Ya","family":"Wang","sequence":"first","affiliation":[{"name":"School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chao","family":"Li","sequence":"additional","affiliation":[{"name":"Engineering Laboratory for Water Pollution Control and Resources Recovery, State Environmental Protection Key Laboratory of Wetland Ecology and Vegetation Restoration, School of Environment, Northeast Normal University, Changchun 130117, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Honghong","family":"Yi","sequence":"additional","affiliation":[{"name":"School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaolong","family":"Tang","sequence":"additional","affiliation":[{"name":"School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peng","family":"Zhao","sequence":"additional","affiliation":[{"name":"School of Energy and Environmental Engineering, University of Science and Technology Beijing, Beijing 100083, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,4,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"6396","DOI":"10.1021\/es101251p","article-title":"Impact of plastics on fate and transport of organic contaminants in landfills","volume":"44","author":"Saquing","year":"2010","journal-title":"Environ. 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