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Permeability coefficients and vapor pressure determination for fragrance materials

2021-05-01Journal article Open access
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dc.contributor.authorAlmeida, Rafael N.
dc.contributor.authorHartz, João G. M.
dc.contributor.authorCosta, Patrícia F.
dc.contributor.authorRodrigues, Alírio E.
dc.contributor.authorVargas, Rubem M. F.
dc.contributor.authorCassel, Eduardo
dc.date.accessioned2021-02-02T17:13:55Z
dc.date.available2022-01-16T01:30:15Z
dc.date.issued2021-05-01
dc.description.abstractObjective This study aims to correlate new experimental data relevant to the description of the combined evaporation/permeation process of a perfume applied onto the skin. Methods The vapor pressure data was measured by thermogravimetric analysis (TG‐DTA). The Antoine constants and the Clarke & Glew parameters were determined for the same set of fragrance molecules to describe its low vapor pressures at new temperature ranges. The permeability coefficient of a set of 14 fragrance molecules in ethanolic solution was determined by Franz diffusion cell experiments, using porcine skin. The samples were analyzed by gas chromatography with a flame ionization detector (GC/FID) and high‐performance liquid chromatography with UV visible detector (HPLC/UV). A QSAR model was proposed to correlate the experimental data. Results The Antoine constants were determined and presented low standard deviations. The Clarke & Glew physically significant parameters were obtained along with its statistical analysis. The fitting is good since the magnitude order is in accordance with the literature, associated with the low correlation between the estimated parameters and low standard deviations. The presented correlation, based on a mixture using only ethanol as solvent, showed better results than previous QSAR models with a standard relative deviation (σr) of 0.190, a standard error (SE) of 0.397, and a determination coefficient (R2) of 0.7786. Conclusion The dataset is still small compared to larger and more general QSAR models; however, it is much more specific as to the type of solvent and class of materials studied. This work represents an advance for the modeling of the perfume diffusion process since it specifies important properties that until then had been treated in a more general way.pt_PT
dc.description.versioninfo:eu-repo/semantics/acceptedVersionpt_PT
dc.identifier.citationAlmeida, R. N., Hartz, J. G., Costa, P. F., Rodrigues, A. E., Vargas, R. M., Cassel, E. Permeability coefficients and vapor pressure determination for fragrance materials. International Journal of Cosmetic Sciencept_PT
dc.identifier.doi10.1111/ics.12686pt_PT
dc.identifier.eid85101153215
dc.identifier.issn0142-5463
dc.identifier.issn1468-2494
dc.identifier.pmid33452685
dc.identifier.urihttp://hdl.handle.net/10400.14/31866
dc.identifier.wos000620066700001
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherWileypt_PT
dc.subjectEvaporationpt_PT
dc.subjectPenetrationpt_PT
dc.subjectPerfumept_PT
dc.subjectFranz diffusion cellpt_PT
dc.subjectComputer modellingpt_PT
dc.subjectStatisticspt_PT
dc.titlePermeability coefficients and vapor pressure determination for fragrance materialspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage234
oaire.citation.issue2
oaire.citation.startPage225
oaire.citation.titleInternational Journal of Cosmetic Sciencept_PT
oaire.citation.volume43
person.familyNameNolibos Almeida
person.familyNameCosta
person.givenNameRafael
person.givenNamePatrícia
person.identifier.ciencia-idA31A-155B-EF73
person.identifier.orcid0000-0002-5792-5392
person.identifier.orcid0000-0001-9246-5611
person.identifier.scopus-author-id55752522100
person.identifier.scopus-author-id36997896800
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication859d9a48-9635-4d14-8049-35825543edd9
relation.isAuthorOfPublication23ef47b2-8285-4a3d-a0e8-ded3fd2969d8
relation.isAuthorOfPublication.latestForDiscovery859d9a48-9635-4d14-8049-35825543edd9

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