Novel Biobased Multifunctional Emollients for Cosmetic Applications: Toward the Ingredient-List Reduction

The use of several ingredients in cosmetic formulations can often result in long ingredient lists, which can be daunting for consumers. While each of these particular ingredients serves a purpose, some are petroleum-based and may have adverse effects on the environment and human health. Ferulic acid, a p-hydroxycinnamic acid present in numerous agro-industrial byproducts, exhibits antimicrobial, antioxidant, and UV-filtering properties. In this work, ferulic acid was functionalized through chemoenzymatic reaction steps (80 to 93% isolated yields) applying green chemistry principles, by using various natural fatty alcohols. The resulting compounds have demonstrated good emollient properties through physicochemical and spreading evaluations. Two green metrics (Mass Intensity and Ecoscale) were used to assess the synthesis of these novel emollients, which were found to have a very low environmental impact. The findings of this study could provide a novel solution for multifunctional, biobased ingredients in cosmetic formulations while reducing the environmental impact of the products

Mass Spectrometry, Ion Mobility Separation and Molecular Modelling: A Powerful Combination for the Structural Characterisation of Substituted Cyclodextrins Mixtures

When working on the synthesis of substituted cyclodextrins (CDs), the main challenge remains the analysis of the reaction media content. Our objective in this study was to fully characterise a complex isomers mixture of Lipidyl-βCDs (LipβCD) obtained with a degree of substitution 1 (DS = 1) from a one-step synthesis pathway. The benefit of tandem mass spectrometry (MS/MS) and ion mobility separation hyphenated with mass spectrometry (IM-MS) was investigated. The MS/MS fragment ion‘s relative intensities were analysed by principal component analysis (PCA) to discriminate isomers. The arrival time distribution (ATD) of each isomer was recorded using a travelling wave ion mobility (TWIM) cell allowing the determination of their respective experimental collision cross section (CCSexp). The comparison with the predicted theoretical CCS (CCSth) obtained from theoretical calculations propose a regioisomer assignment according to the βCD hydroxyl position (2, 3, or 6) involved in the reaction. These results were validated by extensive NMR structural analyses of pure isomers combined with molecular dynamics simulations. This innovative approach seems to be a promising tool to elucidate complex isomer mixtures such as substituted cyclodextrin derivatives