QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid

Detalhes bibliográficos
Autor(a) principal: Klimenko, Kyrylo Oleksandrovych
Data de Publicação: 2020
Outros Autores: Inês, João Miguel, Esperança, José Manuel Silva Simões, Rebelo, Luís Paulo Nieto, Aires-de-Sousa, João, Carrera, Gonçalo Valente Silva Mariño
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10362/102984
Resumo: UIDB/50006/2020
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spelling QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic LiquidILThermoIonic liquidsoutlier detectionphase diagramsStructural BiologyMolecular MedicineDrug DiscoveryComputer Science ApplicationsOrganic ChemistryUIDB/50006/2020The increasing application of new ionic liquids (IL) creates the need of liquid-liquid equilibria data for both miscible and quasi-immiscible systems. In this study, equilibrium concentrations at different temperatures for ionic liquid+water two-phase systems were modeled using a Quantitative-Structure-Property Relationship (QSPR) method. Data on equilibrium concentrations were taken from the ILThermo Ionic Liquids database, curated and used to make models that predict the weight fraction of water in ionic liquid rich phase and ionic liquid in the aqueous phase as two separate properties. The major modeling challenge stems from the fact that each single IL is characterized by several data points, since equilibrium concentrations are temperature dependent. Thus, new approaches for the detection of potential data point outliers, testing set selection, and quality prediction have been developed. Training set comprised equilibrium concentration data for 67 and 68 ILs in case of water in IL and IL in water modeling, respectively. SiRMS, MOLMAPS, Rcdk and Chemaxon descriptors were used to build Random Forest models for both properties. Models were subjected to the Y-scrambling test for robustness assessment. The best models have also been validated using an external test set that is not part of the ILThermo database. A two-phase equilibrium diagram for one of the external test set IL is presented for better visualization of the results and potential derivation of tie lines.DQ - Departamento de QuímicaLAQV@REQUIMTERUNKlimenko, Kyrylo OleksandrovychInês, João MiguelEsperança, José Manuel Silva SimõesRebelo, Luís Paulo NietoAires-de-Sousa, JoãoCarrera, Gonçalo Valente Silva Mariño2022-10-28T00:33:22Z2020-092020-09-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10362/102984eng1868-1743PURE: 19603043https://doi.org/10.1002/minf.202000001info: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:RCAAP2024-03-11T04:48:31Zoai:run.unl.pt:10362/102984Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T03:39:47.501775Repositório 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 QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
title QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
spellingShingle QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
Klimenko, Kyrylo Oleksandrovych
ILThermo
Ionic liquids
outlier detection
phase diagrams
Structural Biology
Molecular Medicine
Drug Discovery
Computer Science Applications
Organic Chemistry
title_short QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
title_full QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
title_fullStr QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
title_full_unstemmed QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
title_sort QSPR Modeling of Liquid-liquid Equilibria in Two-phase Systems of Water and Ionic Liquid
author Klimenko, Kyrylo Oleksandrovych
author_facet Klimenko, Kyrylo Oleksandrovych
Inês, João Miguel
Esperança, José Manuel Silva Simões
Rebelo, Luís Paulo Nieto
Aires-de-Sousa, João
Carrera, Gonçalo Valente Silva Mariño
author_role author
author2 Inês, João Miguel
Esperança, José Manuel Silva Simões
Rebelo, Luís Paulo Nieto
Aires-de-Sousa, João
Carrera, Gonçalo Valente Silva Mariño
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv DQ - Departamento de Química
LAQV@REQUIMTE
RUN
dc.contributor.author.fl_str_mv Klimenko, Kyrylo Oleksandrovych
Inês, João Miguel
Esperança, José Manuel Silva Simões
Rebelo, Luís Paulo Nieto
Aires-de-Sousa, João
Carrera, Gonçalo Valente Silva Mariño
dc.subject.por.fl_str_mv ILThermo
Ionic liquids
outlier detection
phase diagrams
Structural Biology
Molecular Medicine
Drug Discovery
Computer Science Applications
Organic Chemistry
topic ILThermo
Ionic liquids
outlier detection
phase diagrams
Structural Biology
Molecular Medicine
Drug Discovery
Computer Science Applications
Organic Chemistry
description UIDB/50006/2020
publishDate 2020
dc.date.none.fl_str_mv 2020-09
2020-09-01T00:00:00Z
2022-10-28T00:33:22Z
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/10362/102984
url http://hdl.handle.net/10362/102984
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 1868-1743
PURE: 19603043
https://doi.org/10.1002/minf.202000001
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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