Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors
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 es...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-10-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/22/20/11044 |
| _version_ | 1797514410201186304 |
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| author | Antonio Zuorro |
| author_facet | Antonio Zuorro |
| author_sort | Antonio Zuorro |
| collection | DOAJ |
| description | 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 (<i>G</i>), 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. |
| first_indexed | 2024-03-10T06:31:13Z |
| format | Article |
| id | doaj.art-e43f8c3f032c49eab61dc57ab27a9fc9 |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T06:31:13Z |
| publishDate | 2021-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-e43f8c3f032c49eab61dc57ab27a9fc92023-11-22T18:32:52ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672021-10-0122201104410.3390/ijms222011044Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular DescriptorsAntonio Zuorro0Department of Chemical Engineering, Materials and Environment, Sapienza University, 00185 Rome, ItalyWater 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 (<i>G</i>), 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.https://www.mdpi.com/1422-0067/22/20/11044water activitysugarspolyolsNorrish modelmolecular descriptorsinformation theory |
| spellingShingle | Antonio Zuorro Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors International Journal of Molecular Sciences water activity sugars polyols Norrish model molecular descriptors information theory |
| title | Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors |
| title_full | Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors |
| title_fullStr | Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors |
| title_full_unstemmed | Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors |
| title_short | Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors |
| title_sort | water activity prediction in sugar and polyol systems using theoretical molecular descriptors |
| topic | water activity sugars polyols Norrish model molecular descriptors information theory |
| url | https://www.mdpi.com/1422-0067/22/20/11044 |
| work_keys_str_mv | AT antoniozuorro wateractivitypredictioninsugarandpolyolsystemsusingtheoreticalmoleculardescriptors |