{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,30]],"date-time":"2026-03-30T13:01:45Z","timestamp":1774875705631,"version":"3.50.1"},"reference-count":52,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2021,9,24]],"date-time":"2021-09-24T00:00:00Z","timestamp":1632441600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100005856","name":"Faculdade de Ci\u00eancias e Tecnologia, Universidade Nova de Lisboa","doi-asserted-by":"publisher","award":["UID\/QUI\/50006\/2020"],"award-info":[{"award-number":["UID\/QUI\/50006\/2020"]}],"id":[{"id":"10.13039\/501100005856","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Horizon 2020","award":["ERC-2016-CoG 725034"],"award-info":[{"award-number":["ERC-2016-CoG 725034"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Deep eutectic solvents (DES) are often regarded as greener sustainable alternative solvents and are currently employed in many industrial applications on a large scale. Bearing in mind the industrial importance of DES\u2014and because the vast majority of DES has yet to be synthesized\u2014the development of cheminformatic models and tools efficiently profiling their density becomes essential. In this work, after rigorous validation, quantitative structure-property relationship (QSPR) models were proposed for use in estimating the density of a wide variety of DES. These models were based on a modelling dataset previously employed for constructing thermodynamic models for the same endpoint. The best QSPR models were robust and sound, performing well on an external validation set (set up with recently reported experimental density data of DES). Furthermore, the results revealed structural features that could play crucial roles in ruling DES density. Then, intelligent consensus prediction was employed to develop a consensus model with improved predictive accuracy. All models were derived using publicly available tools to facilitate easy reproducibility of the proposed methodology. Future work may involve setting up reliable, interpretable cheminformatic models for other thermodynamic properties of DES and guiding the design of these solvents for applications.<\/jats:p>","DOI":"10.3390\/molecules26195779","type":"journal-article","created":{"date-parts":[[2021,9,27]],"date-time":"2021-09-27T21:40:30Z","timestamp":1632778830000},"page":"5779","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":37,"title":["Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4818-9047","authenticated-orcid":false,"given":"Amit Kumar","family":"Halder","sequence":"first","affiliation":[{"name":"LAQV@REQUIMTE\/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8942-3119","authenticated-orcid":false,"given":"Reza","family":"Haghbakhsh","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE\/Department of Chemistry, Faculty of Sciences and Technology, New University of Lisbon, 2829-516 Caparica, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2921-5155","authenticated-orcid":false,"given":"Iuliia V.","family":"Voroshylova","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE\/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal"}]},{"given":"Ana Rita C.","family":"Duarte","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE\/Department of Chemistry, Faculty of Sciences and Technology, New University of Lisbon, 2829-516 Caparica, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3375-8670","authenticated-orcid":false,"given":"M. Natalia D. S.","family":"Cordeiro","sequence":"additional","affiliation":[{"name":"LAQV@REQUIMTE\/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal"}]}],"member":"1968","published-online":{"date-parts":[[2021,9,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1437","DOI":"10.1039\/C1CS15219J","article-title":"Fundamentals of green chemistry: Efficiency in reaction design","volume":"41","author":"Sheldon","year":"2012","journal-title":"Chem. Soc. Rev."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"149","DOI":"10.1021\/op060160g","article-title":"Alternative solvents: Shades of green","volume":"11","author":"Clark","year":"2007","journal-title":"Org. Process. Res. Dev."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"792","DOI":"10.1126\/science.1090313","article-title":"Chemistry. 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