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Comparison of two computational methods for solvent screening in countercurrent and centrifugal partition chromatography

2022Journal article Open access
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dc.contributor.authorVilas-Boas, Sérgio M.
dc.contributor.authorCordova, Isabella Weber
dc.contributor.authorKurnia, Kiki A.
dc.contributor.authorAlmeida, Heloísa H.S.
dc.contributor.authorGaschi, Priscilla S.
dc.contributor.authorCoutinho, João A.P.
dc.contributor.authorPinho, Simão
dc.contributor.authorFerreira, Olga
dc.date.accessioned2022-02-21T15:49:24Z
dc.date.available2022-02-21T15:49:24Z
dc.date.issued2022
dc.description.abstractCountercurrent and centrifugal partition chromatography are techniques applied in the separation and isolation of compounds from natural extracts. One of the key design parameters of these processes is the selection of the biphasic solvent system that provides for the adequate partitioning of the solutes. To address this challenging task, the fully predictive Conductor-like Screening Model for Real Solvents (COSMO-RS) and the semi-predictive Non-Random Two-Liquid Segment Activity Coefficient (NRTL-SAC) model were applied to estimate the partition coefficients ( K ) of four model phenolic compounds (vanillin, ferulic acid, ( S )-hesperetin and quercetin) in different solvent systems. Complementing the experimental data collected in the literature, partition coefficients of each solute in binary, or quaternary, solvent sys- tems were measured at 298.2 K. Higher deviations from the experimental data were obtained using the predictive COSMO-RS model, with an average RMSD (root-mean-square deviation) in log( K ) of 1.17 of all four solutes (61 data points), providing a satisfactory quantitative description only for the systems containing vanillin (RSMD = 0.57). For the NRTL-SAC model, the molecular parameters of the solutes were initially calculated by correlating a set of K and solubility ( x , in mole fraction) data (16 partition coefficients and 44 solubility data points), for which average RMSD values of 0.07 and 0.41 were obtained in log( K ) and log( x ) , respectively. The predictions of the remaining log( K ) data (45 partition coefficients) resulted in an average RMSD of 0.43, suggesting that the NRTL-SAC model was a more reliable quantitative solvent screening tool. Depending on the amount of available solubility and partition data, both models can be valuable alternatives in the preliminary stages of solvent screening destined to select the optimal mobile and stationary phases for a given separation.pt_PT
dc.description.sponsorshipThis work was developed within the scope of the project All- Nat - POCI-01–0145-FEDER-030463 (PTDC/EQU-EPQ/30463/2017), funded by FEDER funds through COMPETE2020 –Prog. Operacional Competitividade e Internacionalização (POCI), and by national funds through the Foundation for Science and Technology (FCT/MCTES). Support was also provided by CIMO-Mountain Research Center, UIDB/00690/2020 and CICECO-Aveiro Institute of Materials, UIDB/50011/2020 & UIDP/50011/2020, both financed by national funds through FCT/MCTES. S. M. Vilas-Boas thanks FCT and the European Social Fund (ESF) for his Ph.D. grant (SFRH/BD/138149/2018). I. W. Cordova and H. Almeida also thank project AllNat - POCI-01–0145-FEDER-030463 for their contracts.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationVilas-Boas, Sérgio M.; Cordova, Isabella W.; Kurnia, Kiki A.; Almeida, Heloísa H.S.; Gaschi, Priscilla S.; Coutinho, João A.P.; Pinho, Simão; Ferreira, Olga (2022). Comparison of two computational methods for solvent screening in countercurrent and centrifugal partition chromatography. Journal of Chromatography A. ISSN 0021-9673. 1666. p. 1-9pt_PT
dc.identifier.doi10.1016/j.chroma.2022.462859pt_PT
dc.identifier.issn0021-9673
dc.identifier.urihttp://hdl.handle.net/10198/25084
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.relationCICECO-Aveiro Institute of Materials
dc.relationCICECO-Aveiro Institute of Materials
dc.relationNovos Processos de Separação para o Fracionamento e Purificação de Terpenos
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectPhenolic compoundspt_PT
dc.subjectCountercurrent chromatographypt_PT
dc.subjectPartition chromatographypt_PT
dc.subjectPartition coefficientspt_PT
dc.subjectNRTL-SACpt_PT
dc.subjectCOSMO-RSpt_PT
dc.titleComparison of two computational methods for solvent screening in countercurrent and centrifugal partition chromatographypt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardTitleCICECO-Aveiro Institute of Materials
oaire.awardTitleCICECO-Aveiro Institute of Materials
oaire.awardTitleNovos Processos de Separação para o Fracionamento e Purificação de Terpenos
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/9471 - RIDTI/PTDC%2FEQU-EPQ%2F30463%2F2017/PT
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//SFRH%2FBD%2F138149%2F2018/PT
oaire.citation.startPage462859pt_PT
oaire.citation.titleJournal of Chromatography Apt_PT
oaire.citation.volume1666pt_PT
oaire.fundingStream9471 - RIDTI
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
person.familyNameCordova
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person.givenNameIsabella Weber
person.givenNameHeloísa H.S.
person.givenNameSimão
person.givenNameOlga
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project.funder.identifierhttp://doi.org/10.13039/501100001871
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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
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
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