Density of deep eutectic solvents

Detalhes bibliográficos
Autor(a) principal: Halder, Amit Kumar
Data de Publicação: 2021
Outros Autores: Haghbakhsh, Reza, Voroshylova, Iuliia V., Duarte, Ana Rita C., Cordeiro, M. Natalia D.S.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/144032
Resumo: UID/QUI/50006/2020 ERC-2016-CoG 725034
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spelling Density of deep eutectic solventsThe path forward cheminformatics-driven reliable predictions for mixturesCheminformaticsConsensus modellingDensityDESQSPRThermophysical propertiesValidationAnalytical ChemistryChemistry (miscellaneous)Molecular MedicinePharmaceutical ScienceDrug DiscoveryPhysical and Theoretical ChemistryOrganic ChemistryUID/QUI/50006/2020 ERC-2016-CoG 725034Deep 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—and because the vast majority of DES has yet to be synthesized—the 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.LAQV@REQUIMTEDQ - Departamento de QuímicaRUNHalder, Amit KumarHaghbakhsh, RezaVoroshylova, Iuliia V.Duarte, Ana Rita C.Cordeiro, M. Natalia D.S.2022-09-26T22:32:59Z2021-10-012021-10-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/144032eng1420-3049PURE: 45671389https://doi.org/10.3390/molecules26195779info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-03-11T05:23:06Zoai:run.unl.pt:10362/144032Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:51:16.645040Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Density of deep eutectic solvents
The path forward cheminformatics-driven reliable predictions for mixtures
title Density of deep eutectic solvents
spellingShingle Density of deep eutectic solvents
Halder, Amit Kumar
Cheminformatics
Consensus modelling
Density
DES
QSPR
Thermophysical properties
Validation
Analytical Chemistry
Chemistry (miscellaneous)
Molecular Medicine
Pharmaceutical Science
Drug Discovery
Physical and Theoretical Chemistry
Organic Chemistry
title_short Density of deep eutectic solvents
title_full Density of deep eutectic solvents
title_fullStr Density of deep eutectic solvents
title_full_unstemmed Density of deep eutectic solvents
title_sort Density of deep eutectic solvents
author Halder, Amit Kumar
author_facet Halder, Amit Kumar
Haghbakhsh, Reza
Voroshylova, Iuliia V.
Duarte, Ana Rita C.
Cordeiro, M. Natalia D.S.
author_role author
author2 Haghbakhsh, Reza
Voroshylova, Iuliia V.
Duarte, Ana Rita C.
Cordeiro, M. Natalia D.S.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv LAQV@REQUIMTE
DQ - Departamento de Química
RUN
dc.contributor.author.fl_str_mv Halder, Amit Kumar
Haghbakhsh, Reza
Voroshylova, Iuliia V.
Duarte, Ana Rita C.
Cordeiro, M. Natalia D.S.
dc.subject.por.fl_str_mv Cheminformatics
Consensus modelling
Density
DES
QSPR
Thermophysical properties
Validation
Analytical Chemistry
Chemistry (miscellaneous)
Molecular Medicine
Pharmaceutical Science
Drug Discovery
Physical and Theoretical Chemistry
Organic Chemistry
topic Cheminformatics
Consensus modelling
Density
DES
QSPR
Thermophysical properties
Validation
Analytical Chemistry
Chemistry (miscellaneous)
Molecular Medicine
Pharmaceutical Science
Drug Discovery
Physical and Theoretical Chemistry
Organic Chemistry
description UID/QUI/50006/2020 ERC-2016-CoG 725034
publishDate 2021
dc.date.none.fl_str_mv 2021-10-01
2021-10-01T00:00:00Z
2022-09-26T22:32:59Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10362/144032
url http://hdl.handle.net/10362/144032
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1420-3049
PURE: 45671389
https://doi.org/10.3390/molecules26195779
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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