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Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents

2019Journal article Open access
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dc.contributor.authorAbranches, Dinis O.
dc.contributor.authorLarriba, Marcos
dc.contributor.authorSilva, Liliana P.
dc.contributor.authorMelle-Franco, Manuel
dc.contributor.authorPalomar, José F.
dc.contributor.authorPinho, Simão
dc.contributor.authorCoutinho, João A.P.
dc.date.accessioned2018-02-19T10:00:00Z
dc.date.accessioned2020-01-06T14:09:47Z
dc.date.available2018-01-19T10:00:00Z
dc.date.available2020-01-06T14:09:47Z
dc.date.issued2019
dc.description.abstractDeep eutectic solvents (DES) present interesting properties, mostly connected to their solvation ability, and have been subject to much research in the recent past. Currently, the discovery of new eutectic solvents is accomplished by experimentally measuring the eutectic point of random systems, often using choline chloride as a hydrogen bond acceptor. In this work, the eutectic temperatures of new choline chloride-based eutectic systems were experimentally assessed. These data, along with other previously reported in the literature, were used to evaluate a method based on COSMO-RS to predict the eutectic temperature of choline-chloride based mixtures. The predictive methodology herein developed allows for the quick scanning of a large matrix of systems in order to identify those more promising to be in the liquid state at a given temperature. To validate this method, the eutectic temperature of pharmaceutical drug mixtures was predicted and, then, assessed experimentally, showing that COSMO-RS is useful in the design of liquid drug-based formulations.
dc.description.sponsorshipThis work was developed in the scope of the project CICECO e Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (Ref. FCT UID/CTM/50011/2013) and Associate Laboratory LSRE-LCM, POCI- 01-0145-FEDER-006984 (Ref. FCT UID/EQU/50020/2013), and project MultiBiorefinery (POCI-01-0145-FEDER-016403), financed by national funds through the FCT/MEC and when appropriate cofinanced by FEDDER under the PT2020 Partnership Agreement. FCT is also acknowledged for funding the project DeepBiorefinery (PTDC/AGRTEC/1191/2014). Marcos Larriba also thanks Ministerio de Eduación, Cultura y Deporte of Spain for awarding him a José Castillejo postdoctoral mobility grant (CAS17/00018).
dc.description.versioninfo:eu-repo/semantics/publishedVersionen_EN
dc.identifier.citationAbranches, Dinis O.; Larriba, Marcos; Silva, Liliana P.; Melle-Franco, Manuel; Palomar, José F.; Pinho, Simão P.; Coutinho, João A.P. (2019). Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents. Fluid Phase Equilibria. ISSN 0378-3812. 497, p. 71-78en_EN
dc.identifier.doi10.1016/j.fluid.2019.06.005en_EN
dc.identifier.issn0378-3812
dc.identifier.urihttp://hdl.handle.net/10198/20248
dc.language.isoeng
dc.peerreviewedyesen_EN
dc.relation1191/2014
dc.subjectCOSMO-RSen_EN
dc.subjectGreen solventsen_EN
dc.subjectPharmaceuticalsen_EN
dc.subjectPredictive modelen_EN
dc.titleUsing COSMO-RS to design choline chloride pharmaceutical eutectic solventsen_EN
dc.typejournal article
dspace.entity.typePublication
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FCTM%2F50011%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FEQU%2F50020%2F2013/PT
oaire.fundingStream5876
oaire.fundingStream5876
person.familyNamePinho
person.givenNameSimão
person.identifier810882
person.identifier.ciencia-id481D-73AD-8D0F
person.identifier.orcid0000-0002-9211-857X
person.identifier.ridD-4148-2013
person.identifier.scopus-author-id7003570175
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
rcaap.rightsopenAccessen_EN
rcaap.typearticleen_EN
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relation.isAuthorOfPublication.latestForDiscovery8ef7789a-34f3-4915-a666-4efe26272a30
relation.isProjectOfPublicationad4b6226-d720-43f4-b75d-b2188a302a4e
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