Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors.

ABSTRACT: Water activity is a key factor in the development of pharmaceutical, cosmetic, and food products. In aqueous solutions of nonelectrolytes, the Norrish model provides a simple and effective way to evaluate this quantity. However, it contains a parameter, known as the Norrish constant, that must be estimated from experimental data. In this study, a new strategy is proposed for the prediction of water activity in the absence of experimental information, based on the use of theoretical molecular descriptors for characterizing the effects of a solute. This approach was applied to the evaluation of water activity in the presence of sugars (glucose, fructose, xylose, sucrose) and polyols (sorbitol, xylitol, glycerol, erythritol). The use of two descriptors related to the constitutional and connec

SUBMITTER: Zuorro A 

PROVIDER: S-EPMC8540113 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature