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Article

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

Department of Chemical Engineering, Materials and Environment, Sapienza University, 00185 Rome, Italy
Academic Editor: Artur J. M. Valente
Int. J. Mol. Sci. 2021, 22(20), 11044; https://doi.org/10.3390/ijms222011044
Received: 18 September 2021 / Revised: 8 October 2021 / Accepted: 9 October 2021 / Published: 13 October 2021
(This article belongs to the Section Macromolecules)
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 connectivity properties of the solutes was first investigated. Subsequently, a new theoretical descriptor, named the global information index (G), was developed. By using this index, the water activity curves in the binary systems were reconstructed. The positive results obtained support the proposed strategy, as well as the possibility of including, in a single information index, the main molecular features of a solute that determine its effects on water activity. View Full-Text
Keywords: water activity; sugars; polyols; Norrish model; molecular descriptors; information theory water activity; sugars; polyols; Norrish model; molecular descriptors; information theory
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MDPI and ACS Style

Zuorro, A. Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors. Int. J. Mol. Sci. 2021, 22, 11044. https://doi.org/10.3390/ijms222011044

AMA Style

Zuorro A. Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors. International Journal of Molecular Sciences. 2021; 22(20):11044. https://doi.org/10.3390/ijms222011044

Chicago/Turabian Style

Zuorro, Antonio. 2021. "Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors" International Journal of Molecular Sciences 22, no. 20: 11044. https://doi.org/10.3390/ijms222011044

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