Publicação
Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents
| Resumo: | Deep 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. |
|---|---|
| Autores principais: | Abranches, Dinis O. |
| Outros Autores: | Larriba, Marcos; Silva, Liliana P.; Melle-Franco, Manuel; Palomar, José F.; Pinho, Simão; Coutinho, João A.P. |
| Assunto: | COSMO-RS Green solvents Pharmaceuticals Predictive model |
| Ano: | 2019 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Instituto Politécnico de Bragança |
| Idioma: | inglês |
| Origem: | Biblioteca Digital do IPB |
| _version_ | 1863850794669834240 |
|---|---|
| author | Abranches, Dinis O. |
| author2 | Larriba, Marcos Silva, Liliana P. Melle-Franco, Manuel Palomar, José F. Pinho, Simão Coutinho, João A.P. |
| author2_role | author author author author author author |
| author_facet | Abranches, Dinis O. Larriba, Marcos Silva, Liliana P. Melle-Franco, Manuel Palomar, José F. Pinho, Simão Coutinho, João A.P. |
| author_role | author |
| contributor_name_str_mv | Biblioteca Digital do IPB |
| country_str | PT |
| creators_json_str | [{\"Person.name\":\"Abranches, Dinis O.\"},{\"Person.name\":\"Larriba, Marcos\"},{\"Person.name\":\"Silva, Liliana P.\"},{\"Person.name\":\"Melle-Franco, Manuel\"},{\"Person.name\":\"Palomar, José F.\"},{\"Person.name\":\"Pinho, Simão\",\"Person.identifier.orcid\":\"0000-0002-9211-857X\"},{\"Person.name\":\"Coutinho, João A.P.\"}] |
| datacite.contributors.contributor.contributorName.fl_str_mv | Biblioteca Digital do IPB |
| datacite.creators.creator.creatorName.fl_str_mv | Abranches, Dinis O. Larriba, Marcos Silva, Liliana P. Melle-Franco, Manuel Palomar, José F. Pinho, Simão Coutinho, João A.P. |
| datacite.date.Accepted.fl_str_mv | 2019-01-01T00:00:00Z |
| datacite.date.available.fl_str_mv | 2018-01-19T10:00:00Z |
| datacite.date.embargoed.fl_str_mv | 2018-01-19T10:00:00Z |
| datacite.rights.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| datacite.subjects.subject.fl_str_mv | COSMO-RS Green solvents Pharmaceuticals Predictive model |
| datacite.titles.title.fl_str_mv | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents |
| dc.contributor.none.fl_str_mv | Biblioteca Digital do IPB |
| dc.creator.none.fl_str_mv | Abranches, Dinis O. Larriba, Marcos Silva, Liliana P. Melle-Franco, Manuel Palomar, José F. Pinho, Simão Coutinho, João A.P. |
| dc.date.Accepted.fl_str_mv | 2019-01-01T00:00:00Z |
| dc.date.available.fl_str_mv | 2018-01-19T10:00:00Z |
| dc.date.embargoed.fl_str_mv | 2018-01-19T10:00:00Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | http://hdl.handle.net/10198/20248 |
| dc.language.none.fl_str_mv | eng |
| dc.rights.none.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| dc.subject.none.fl_str_mv | COSMO-RS Green solvents Pharmaceuticals Predictive model |
| dc.title.fl_str_mv | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents |
| dc.type.none.fl_str_mv | http://purl.org/coar/resource_type/c_6501 |
| description | Deep 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. |
| dirty | 0 |
| eu_rights_str_mv | openAccess |
| format | article |
| fulltext.url.fl_str_mv | https://bibliotecadigital.ipb.pt/bitstreams/29b7c991-ab3b-4f9d-ae04-f66b29d53e72/download |
| id | ipb_ac76f657cc5d23cfbdec808f0f3cd28f |
| identifier.url.fl_str_mv | http://hdl.handle.net/10198/20248 |
| instacron_str | ipb |
| institution | Instituto Politécnico de Bragança |
| instname_str | Instituto Politécnico de Bragança |
| language | eng |
| network_acronym_str | ipb |
| network_name_str | Biblioteca Digital do IPB |
| oai_identifier_str | oai:bibliotecadigital.ipb.pt:10198/20248 |
| organization_str_mv | urn:organizationAcronym:ipb |
| person_str_mv | Abranches, Dinis O. Larriba, Marcos Silva, Liliana P. Melle-Franco, Manuel Palomar, José F. Pinho, Simão Pinho, Simão https://www.ciencia-id.pt/481D-73AD-8D0F 481D-73AD-8D0F http://orcid.org/0000-0002-9211-857X 0000-0002-9211-857X Coutinho, João A.P. |
| publishDate | 2019 |
| reponame_str | Biblioteca Digital do IPB |
| repository_id_str | urn:repositoryAcronym:ipb |
| service_str_mv | urn:repositoryAcronym:ipb |
| spelling | engDeep 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.application/pdfen_ENUsing COSMO-RS to design choline chloride pharmaceutical eutectic solventsAbranches, Dinis O.Larriba, MarcosSilva, Liliana P.Melle-Franco, ManuelPalomar, José F.PersonalPinho, SimãoDSpacehttp://dspace.org/items/8ef7789a-34f3-4915-a666-4efe26272a30DSpacehttp://dspace.org/items/8ef7789a-34f3-4915-a666-4efe26272a30PinhoSimãoCiência IDhttps://www.ciencia-id.pt481D-73AD-8D0FORCIDhttp://orcid.org0000-0002-9211-857XResearcher IDhttps://www.researcherid.comD-4148-2013Scopus Author IDhttps://www.scopus.com7003570175Coutinho, João A.P.HostingInstitutionOrganizationalBiblioteca Digital do IPBe-mailmailto:dspace@ipb.ptdspace@ipb.ptISSNIsPartOf0378-3812DOIIsPartOf10.1016/j.fluid.2019.06.0052018-01-19T10:00:00Z20192019-01-01T00:00:00ZHandlehttp://hdl.handle.net/10198/20248http://purl.org/coar/access_right/c_abf2open accessCOSMO-RSGreen solventsPharmaceuticalsPredictive model1115561 bytesliteraturehttp://purl.org/coar/resource_type/c_6501journal articlehttp://purl.org/coar/access_right/c_abf2application/pdffulltexthttps://bibliotecadigital.ipb.pt/bitstreams/29b7c991-ab3b-4f9d-ae04-f66b29d53e72/download |
| spellingShingle | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents Abranches, Dinis O. COSMO-RS Green solvents Pharmaceuticals Predictive model |
| subject.fl_str_mv | COSMO-RS Green solvents Pharmaceuticals Predictive model |
| title | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents |
| title_full | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents |
| title_fullStr | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents |
| title_full_unstemmed | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents |
| title_short | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents |
| title_sort | Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents |
| topic | COSMO-RS Green solvents Pharmaceuticals Predictive model |
| topic_facet | COSMO-RS Green solvents Pharmaceuticals Predictive model |
| url | http://hdl.handle.net/10198/20248 |
| visible | 1 |