109580 20230519145356.0 doi 10.3390/ijms22179351 sideral 125737 ART-2021-125737 eng Mur, R. Supercritical antisolvent fractionation of antioxidant compounds from Salvia officinalis 2021 Access copy available to the general public Unrestricted The increasing interest towards greener antioxidants obtained via natural sources and more sustainable processes encourages the development of new theoretical and experimental methods in the field of those compounds. Two advanced separation methods using supercritical CO2 are applied to obtain valuable antioxidants from Salvia officinalis, and a first approximation to a QSAR model relating molecular structure with antioxidant activity is explored in order to be used, in the future, as a guide for the preselection of compounds of interest in these processes. Separation experiments through antisolvent fractionation with supercritical CO2 were designed using a Response Surface Methodology to study the effect of pressure and CO2 flow rate on both mass yields and capability to obtain fractions enriched in three antioxidant compounds: chlorogenic acid, caffeic acid and rosmarinic acid which were tracked using HPLC PDA. Rosmarinic acid was completely retained in the precipitation vessel while chlorogenic and caffeic acids, though distributed between the two separated fractions, had a major presence in the precipitation vessel too. The conditions predicted for an optimal overall yield and enrichment were 148 bar and 10 g/min. Although a training dataset including much more compounds than those now considered can be recommended, descriptors calculated from the sigma-profiles provided by COSMO-RS model seem to be adequate for estimating the antioxidant activity of pure compounds through QSAR. info:eu-repo/grantAgreement/ES/DGA/E39-20R info:eu-repo/grantAgreement/ES/FEDER/POCTEFA-SPAGYRIA-EFA188-16 info:eu-repo/semantics/openAccess by http://creativecommons.org/licenses/by/3.0/es/ 6.208 2021 BIOCHEMISTRY & MOLECULAR BIOLOGY 69 / 297 = 0.232 2021 Q1 T1 CHEMISTRY, MULTIDISCIPLINARY 50 / 180 = 0.278 2021 Q2 T1 1.176 2021 Computer Science Applications 2021 Q1 Inorganic Chemistry 2021 Q1 Spectroscopy 2021 Q1 Organic Chemistry 2021 Q1 Physical and Theoretical Chemistry 2021 Q1 Molecular Biology 2021 Q1 6.9 2021 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Pardo, J. I. Pino-Otin, M. R. Urieta, J. S. Mainar, A. M. Universidad de Zaragoza (orcid)0000-0001-9379-8047 2012 755 Universidad de Zaragoza Dpto. Química Física Área Química Física 22, 17 (2021), 9351 [22 pp] Int. j. mol. sci. International Journal of Molecular Sciences 1661-6596 2705883 http://zaguan.unizar.es/record/109580/files/texto_completo.pdf Versión publicada 2785422 http://zaguan.unizar.es/record/109580/files/texto_completo.jpg?subformat=icon icon Versión publicada oai:zaguan.unizar.es:109580 articulos driver 2023-05-18-13:33:30 ARTICLE