2026-04-21T04:33:06Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/114382026-02-27T01:05:47Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Huerta Sainz, Sergio de la
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0000-0002-6843-1419
Escobedo Monge, María Antonieta
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Marcos Villa, Pedro A.
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0000-0002-6890-8088
Esteban-Ollo, José Antonio
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Montejo-Gil, Laura
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Conde-Rioll, María
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Atilhan, Mert
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Bol Arreba, Alfredo
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0000-0003-4641-4826
Aparicio Martínez, Santiago
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0000-0001-9996-2426
2026-02-26T08:14:57Z
2026-02-26T08:14:57Z
2025-03
2026-12-25
2950-3574
https://hdl.handle.net/10259/11438
10.1016/j.scowo.2024.100043
Conventional extraction of valuable plant compounds often relies on hazardous volatile organic solvents (VOCs), posing environmental and health risks. This study explores a sustainable alternative using Natural Deep Eutectic Solvents (NADES) designed in-silico through the Conductor-like Screening Model for Realistic Solvents methodology (COSMO-RS) for efficient extraction of target plant metabolites. A library of NADES with varying compositions was designed using COSMO-RS to predict their physicochemical properties and affinity for target natural compounds, selecting the most promising candidates in terms of versatility, cost-effectiveness and biocompatibility. To complete the study, a predictive Artificial Intelligence based method (Decision Trees) was developed for reverse design of NADES for target bioactive compounds from energetic and structural molecular descriptors. From a compendium of 58 plant metabolites of interest and 66 natural compounds as NADES components, nearly 3000 solubility in silico tests were conducted and a total of 12 NADES were selected. Three solubility models were created, and a clear dependance of the target compound properties was observed.
This work was supported by the Junta de Castilla y León (Spain, Project NADESforNature, Ref.: BU047P23); and the European Union (Horizon Program, Ref: HORIZON-CL4–2022-RESILIENCE-01-Convert2green-GA 101092347).
application/pdf
eng
Elsevier
Sustainable Chemistry One World. 2025, V. 5, 100043
https://doi.org/10.1016/j.scowo.2024.100043
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
http://creativecommons.org/licenses/by-nc-nd/4.0/
info:eu-repo/semantics/embargoedAccess
Plant metabolite extraction
Natural Deep Eutectic Solvents (NADES)
COSMO-based design
Sustainable extraction
Bioactive compounds
Disolventes
Extracción (Química)
Solvents
Extraction (Chemistry)
Nature's tool kit: Designing biocompatible and affordable NADES for sustainable extraction of plant bioactives
info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
Sustainable Chemistry One World
5
100043
THUMBNAIL
Huerta-scow_2025.pdf.jpg
Huerta-scow_2025.pdf.jpg
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LICENSE
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ORIGINAL
Huerta-scow_2025.pdf
Huerta-scow_2025.pdf
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10259/11438
oai:riubu.ubu.es:10259/11438
2026-02-27 02:05:47.55
Repositorio Institucional de la Universidad de Burgos
bubrep@ubu.es
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