Repository logo
 
Publication

Using Molecular Conformers in COSMO-RS to Predict Drug Solubility in Mixed Solvents

2024Journal article Open access
Simple item page
dc.contributor.authorCordova, Isabella Weber
dc.contributor.authorTeixeira, Gabriel
dc.contributor.authorRibeiro-Claro, Paulo J.A.
dc.contributor.authorAbranches, Dinis O.
dc.contributor.authorPinho, Simão
dc.contributor.authorFerreira, Olga
dc.contributor.authorCoutinho, João A.P.
dc.date.accessioned2024-06-11T09:35:35Z
dc.date.available2024-06-11T09:35:35Z
dc.date.issued2024
dc.description.abstractThis work explores the impact of solute conformers on the conductor-like screening model for real solvents (COSMO-RS) solubility predictions of vanillin and ethyl vanillin in water, short alcohols, and their mixed solvents. Two major conformers of these solutes and changes with solvent polarity were experimentally established by Raman spectroscopy and further confirmed by density functional theory calculations. The COSMO-RS predictions using the individual conformers show a poor description of the solubilities. Estimation with the COSMO-RS default conformer distribution gave better predictions and an intermediate behavior between the predictions obtained using each individual conformer. To further improve the description of the solubilities, the weight of each conformer was fitted to the experimental solid-liquid equilibrium data of the solute in a pure solvent at different temperatures. Better solubility predictions in ternary systems describing solubility maxima were found, suggesting a semipredictive approach to COSMO-RS. This method can predict the liquid-liquid oiling-out effect in the studied binary and ternary systems.pt_PT
dc.description.sponsorshipThis work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020, and LA/P/0006/2020, and CIMOMountain Research Center, UIDB/00690/2020 and LA/P/0007/2020, financed by national funds through the Portuguese Foundation for Science and Technology/MCTES. G.T. thanks FCT for his Ph.D. grant (UI/BD/151114/2021). I.W.C. thanks FCT for her Ph.D. grant (2022.12407.BD).pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationCordova, Isabella Waber; Teixeira, Gabriel; Ribeiro-Claro, Paulo J.A.; Abranches, Dinis O.; Pinho, Simão; Ferreira, Olga; Coutinho, João A.P. (2024). Using Molecular Conformers in COSMO-RS to Predict Drug Solubility in Mixed Solvents. Industrial & Engineering Chemistry Research. ISSN 0888-5885. 63:21, p. 9565-9575pt_PT
dc.identifier.doi10.1021/acs.iecr.4c00652pt_PT
dc.identifier.eissn1520-5045
dc.identifier.issn0888-5885
dc.identifier.urihttp://hdl.handle.net/10198/29875
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAmerican Chemical Societypt_PT
dc.relationCICECO-Aveiro Institute of Materials
dc.relationCICECO-Aveiro Institute of Materials
dc.relationCICECO – Aveiro Institute of Materials
dc.relationMountain Research Center
dc.relationAssociate Laboratory for Sustainability and Tecnology in Mountain Regions
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectLiquid phase-separationpt_PT
dc.subjectSolid-liquidpt_PT
dc.subjectEthyl vanillinpt_PT
dc.titleUsing Molecular Conformers in COSMO-RS to Predict Drug Solubility in Mixed Solventspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCICECO-Aveiro Institute of Materials
oaire.awardTitleCICECO-Aveiro Institute of Materials
oaire.awardTitleCICECO – Aveiro Institute of Materials
oaire.awardTitleMountain Research Center
oaire.awardTitleAssociate Laboratory for Sustainability and Tecnology in Mountain Regions
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F50011%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F50011%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0006%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00690%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/LA%2FP%2F0007%2F2020/PT
oaire.citation.endPage9575pt_PT
oaire.citation.issue21pt_PT
oaire.citation.startPage9565pt_PT
oaire.citation.titleIndustrial & Engineering Chemistry Researchpt_PT
oaire.citation.volume63pt_PT
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
person.familyNameCordova
person.familyNamePinho
person.familyNameFerreira
person.givenNameIsabella Weber
person.givenNameSimão
person.givenNameOlga
person.identifier810882
person.identifier.ciencia-id6A14-116E-38E8
person.identifier.ciencia-id481D-73AD-8D0F
person.identifier.ciencia-id9F1D-C75A-4A54
person.identifier.orcid0000-0003-0753-8930
person.identifier.orcid0000-0002-9211-857X
person.identifier.orcid0000-0001-8414-3479
person.identifier.ridD-4148-2013
person.identifier.ridM-4567-2013
person.identifier.scopus-author-id7003570175
person.identifier.scopus-author-id57203083219
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication01b91a73-759b-482c-b7e5-dcb59d5fa73a
relation.isAuthorOfPublication8ef7789a-34f3-4915-a666-4efe26272a30
relation.isAuthorOfPublication59e0c608-0c21-4191-af5e-529d21970399
relation.isAuthorOfPublication.latestForDiscovery8ef7789a-34f3-4915-a666-4efe26272a30
relation.isProjectOfPublication69d98fe9-8fdc-4676-a99e-70bb9e61f8ae
relation.isProjectOfPublicationee1756de-00fa-4114-831e-d61b00d3831f
relation.isProjectOfPublication9e0c34a5-886b-40e1-b058-f7433fe407e9
relation.isProjectOfPublication29718e93-4989-42bb-bcbc-4daff3870b25
relation.isProjectOfPublication6255046e-bc79-4b82-8884-8b52074b4384
relation.isProjectOfPublication.latestForDiscovery69d98fe9-8fdc-4676-a99e-70bb9e61f8ae

Files

Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
Cordova_2024_Using_molecular_conformers.pdf
Size:
4.92 MB
Format:
Adobe Portable Document Format
Download
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
1.75 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

CIMO - Artigos em Revistas Indexados à WoS/Scopus