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Conventional solvent-based extraction methods are often inefficient or environmentally harmful, emphasizing the need for greener alternatives. In this study, natural deep eutectic solvents (NADES) composed of thymol (Thy), menthol (Men), and fatty acids were prepared and evaluated for the extraction of polystyrene (PS) nanoplastics from aqueous media. Extraction experiments were performed at 25 \u00b0C under controlled agitation, and the influence of pH (3.0\u20139.0) and solvent composition on extraction efficiency was systematically investigated. The Thy:Men (1:1) system exhibited the highest extraction efficiencies of 97.14 \u00b1 0.49%, 75.35 \u00b1 20.90%, and 78.19 \u00b1 1.36% at pH 3.0, 7.0, and 9.0, respectively, reaching equilibrium after approximately 2 h. Molecular dynamics (MD) simulations were employed to elucidate the molecular mechanisms underlying the extraction process. The results revealed that menthol molecules preferentially accumulate at the water\u2013NADES interface, forming hydrogen bonds with water while engaging in van der Waals interactions with PS. Thymol contributes primarily through \u03c0\u2013\u03c0 stacking interactions with the aromatic backbone of PS, resulting in strong stabilization within the NADES phase.<\/jats:p>","DOI":"10.1021\/acsomega.6c02548","type":"journal-article","created":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T09:04:20Z","timestamp":1787043860000},"page":"50908-50921","source":"Crossref","is-referenced-by-count":0,"title":["Efficient Extraction of Nanoplastics from Aqueous\nMedia Using Natural Deep Eutectic Solvents: Experimental and Molecular\nInsights"],"prefix":"10.1021","volume":"11","author":[{"given":"Francisco Tha\u0301lysson","family":"Tavares Cavalcante","sequence":"first","affiliation":[{"name":"Federal University of Ceara , , Campus do Pici, bl. 709 , , ,","place":["Fortaleza, Ceara\u0301, Brazil, 60455-760"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6871-3045","authenticated-orcid":true,"given":"Lucas Lima","family":"Bezerra","sequence":"additional","affiliation":[{"name":"Federal University of Ceara , , Campus do Pici, bl. 940 , , ,","place":["Fortaleza, Ceara\u0301, Brazil, 60440-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5847-5733","authenticated-orcid":true,"given":"Norberto de Ka\u0301ssio Vieira","family":"Monteiro","sequence":"additional","affiliation":[{"name":"Federal University of Ceara , , Campus do Pici, bl. 940 , , ,","place":["Fortaleza, Ceara\u0301, Brazil, 60440-900"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2513-6898","authenticated-orcid":true,"given":"Rilvia Saraiva de","family":"Santiago-Aguiar","sequence":"additional","affiliation":[{"name":"Federal University of Ceara , , Campus do Pici, bl. 709 , , ,","place":["Fortaleza, Ceara\u0301, Brazil, 60455-760"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,18]]},"reference":[{"key":"2026090307172328600_cit1","doi-asserted-by":"publisher","first-page":"123415","DOI":"10.1016\/j.jhazmat.2020.123415","article-title":"Environmental\nFate, Toxicity and Risk Management Strategies\nof Nanoplastics in the Environment: Current Status and Future Perspectives","volume":"401","author":"Wang","year":"2021","journal-title":"J. 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Solution Chem."},{"key":"2026090307172328600_cit5","unstructured":"Hunter, J.\n          \n          Extraction of\nMicro- and Nano-Plastic Particles from water Using Hydrophobic Natural\nDeep Eutectic Solvents. Master\u2019s Thesis; University of Kentucky, 2021."},{"key":"2026090307172328600_cit6","doi-asserted-by":"publisher","first-page":"133695","DOI":"10.1016\/j.jhazmat.2024.133695","article-title":"Lignin Derived\nHydrophobic Deep Eutectic Solvents for the Extraction of Nanoplastics\nfrom Water","volume":"467","author":"Zhang","year":"2024","journal-title":"J. Hazard. 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