ArticleInternational journal of molecular sciences2021
Solvent Screening for Solubility Enhancement of Theophylline in Neat, Binary and Ternary NADES Solvents: New Measurements and Ensemble Machine Learning.
Article in International journal of molecular sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed, 37 citations in OpenAlex.
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- Navigating the Solubility Landscape of APIs in Deep Eutectic Solvents: A Data-Driven Thermodynamic Taxonomy of Solvation Regimes and Mechanisms.Molecules (Basel, Switzerland) · 2026Article
- Data-Driven Classification of Solubility Space in Deep Eutectic Solvents: Deciphering Driving Forces Using PCA and K-Means Clustering.Molecules (Basel, Switzerland) · 2025Article
- Molecular dynamics and COSMO-RS model of menthol-fatty acid deep eutectic solvents: thermodynamic, structural, and dynamics insights.Scientific reports · 2025Article
- A CRISPR-Cas9 system for knock-out and knock-in of high molecular weight DNA enables module-swapping of the pikromycin synthase in its native host.Microbial cell factories · 2025Article
- Exploration of the Solubility Hyperspace of Selected Active Pharmaceutical Ingredients in Choline- and Betaine-Based Deep Eutectic Solvents: Machine Learning Modeling and Experimental Validation.Molecules (Basel, Switzerland) · 2024Article
- Choline chloride and amino acid solutions taste and hydration behavior with experimental thermodynamic properties and COSMO-PC-SAFT calculation.Scientific reports · 2024Article
- Deep Eutectic Solvents as Agents for Improving the Solubility of Edaravone: Experimental and Theoretical Considerations.Molecules (Basel, Switzerland) · 2024Article
- ADMET and Solubility Analysis of New 5-Nitroisatine-Based Inhibitors of CDK2 Enzymes.Biomedicines · 2023Article
- Application of ensemble machine learning approach to assess the factors affecting size and polydispersity index of liposomal nanoparticles.Scientific reports · 2023Article
- Exploring the Solubility Limits of Edaravone in Neat Solvents and Binary Mixtures: Experimental and Machine Learning Study.Molecules (Basel, Switzerland) · 2023Article
- Intermolecular Interactions as a Measure of Dapsone Solubility in Neat Solvents and Binary Solvent Mixtures.Materials (Basel, Switzerland) · 2023Article
- Finding the Right Solvent: A Novel Screening Protocol for Identifying Environmentally Friendly and Cost-Effective Options for Benzenesulfonamide.Molecules (Basel, Switzerland) · 2023Article
- Article
- Application of COSMO-RS-DARE as a Tool for Testing Consistency of Solubility Data: Case of Coumarin in Neat Alcohols.Molecules (Basel, Switzerland) · 2022Article
- Quantification of Caffeine Interactions in Choline Chloride Natural Deep Eutectic Solvents: Solubility Measurements and COSMO-RS-DARE Interpretation.International journal of molecular sciences · 2022Article
- New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide.Molecules (Basel, Switzerland) · 2022Article
- Application of the Solute-Solvent Intermolecular Interactions as Indicator of Caffeine Solubility in Aqueous Binary Aprotic and Proton Acceptor Solvents: Measurements and Quantum Chemistry Computations.Materials (Basel, Switzerland) · 2022Article
- Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility.Materials (Basel, Switzerland) · 2021Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Theophylline, a typical representative of active pharmaceutical ingredients, was selected to study the characteristics of experimental and theoretical solubility measured at 25 °C in a broad range of solvents, including neat, binary mixtures and ternary natural deep eutectics (NADES) prepared with choline chloride, polyols and water. There was a strong synergistic effect of organic solvents mixed with water, and among the experimentally studied binary systems, the one containing DMSO with water in unimolar proportions was found to be the most effective in theophylline dissolution. Likewise, for NADES, the addition of water (0.2 molar fraction) resulted in increased solubility compared to pure eutectics, with the highest solubilisation potential offered by the composition of choline chloride with glycerol. The ensemble of Statistica Automated Neural Networks (SANNs) developed using intermolecular interactions in pure systems has been found to be a very accurate model for solubility computations. This machine learning protocol was also applied as an extensive screening for potential solvents with higher solubility of theophylline. Such solvents were identified in all three subgroups, including neat solvents, binary mixtures and ternary NADES systems. Some methodological considerations of SANNs applications for future modelling were also provided. Although the developed protocol is focused exclusively on theophylline solubility, it also has general importance and can be used for the development of predictive models adequate for solvent screening of other compounds in a variety of systems. Formulation of such a model offers rational guidance for the selection of proper candidates as solubilisers in the designed solvents screening.
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