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. 2021 Aug 28;22(17):9351.
doi: 10.3390/ijms22179351.

Supercritical Antisolvent Fractionation of Antioxidant Compounds from Salvia officinalis

Raquel Mur  1 , Juan I Pardo  1 , M Rosa Pino-Otín  2 , José S Urieta  1 , Ana M Mainar  1
Affiliations

Supercritical Antisolvent Fractionation of Antioxidant Compounds from Salvia officinalis

Raquel Mur et al. Int J Mol Sci. .

Abstract

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 σ-profiles provided by COSMO-RS model seem to be adequate for estimating the antioxidant activity of pure compounds through QSAR.

Keywords: QSAR; advanced separation processes; antioxidant activity; caffeic acid; chlorogenic acid; rosmarinic acid; supercritical antisolvent fractionation.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Contour plots of the yields: (a) at DV, YDV% and (b) overall yield, YSAF% as function of pressure, XP (bar) and CO2 flow rate, XQCO2 (g/min).
Figure 2
Figure 2
Contour plots of of the enrichment ratios: (a) ECHA/PV; (b) ERA/PV and (c) RECHA as a function of pressure, XP (bar) and CO2 flow rate, XQCO2 (g/min).
Figure 3
Figure 3
3D molecular structures of the compounds used in this work and their charge density (electronegative zone in red, electropositive zone in blue and neutral zone in green).
Figure 4
Figure 4
σ-profiles of rosmarinic acid (RA, red) and chlorogenic acid (CHA, blue) and its partition in (a) four intervals and (b) 10 intervals to generate the molecular descriptors.
Figure 5
Figure 5
Scheme of the laboratory scale pilot plant. CO2 reservoir (R), cooling bath (CB), CO2 pump (P), heat exchanger (HE), extractor (E), collector 1 (C1), collector 2 (C2), automatic back pressure regulator (ABPR), manual back pressure regulator (MBPR), temperature and pressure gauges (M).
Figure 6
Figure 6
Chromatogram. Peak 1 CHA (TR = 6.94 min, λ = 324 nm), peak 2 CAF (TR = 7.98 min, λ = 324 nm) and peak 3 RA (TR = 10.79 min, λ = 324 nm). PV fraction line red, DV fraction line black, FS fraction line blue.
See this image and copyright information in PMC

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