ArticleMolecules (Basel, Switzerland)2024
Exploration of the Solubility Hyperspace of Selected Active Pharmaceutical Ingredients in Choline- and Betaine-Based Deep Eutectic Solvents: Machine Learning Modeling and Experimental Validation.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed.
- Review
- When Does Machine Learning Add Value over Theory? Predicting API Solubility in Binary Mixtures with COSMO-RS and DOOIT2 Across Diverse and Homogeneous Systems.Molecules (Basel, Switzerland) · 2026Article
- Navigating the Solubility Landscape of APIs in Deep Eutectic Solvents: A Data-Driven Thermodynamic Taxonomy of Solvation Regimes and Mechanisms.Molecules (Basel, Switzerland) · 2026Article
- Dissecting Molecular Interactions in Aqueous Deep Eutectic Solvents: A Multi-Scale Study of Choline- and Acetylcholine-Based Propylene Glycol Isomers.The journal of physical chemistry. B · 2026Article
- Biodegradability and Ecotoxicity Profiles of Choline Acetate, Betaine, and L-Proline NADESs: A Hidden Threat for Eutrophication?Molecules (Basel, Switzerland) · 2026Article
- Current Status and Future Perspectives of Betaine and Betaine-Based Natural Deep Eutectic Solvents: A Review.Foods (Basel, Switzerland) · 2025Review
- Data-Driven Classification of Solubility Space in Deep Eutectic Solvents: Deciphering Driving Forces Using PCA and K-Means Clustering.Molecules (Basel, Switzerland) · 2025Article
- Evaluating the Effectiveness of Reference Solvent Solubility Calculations for Binary Mixtures Based on Pure Solvent Solubility: The Case of Phenolic Acids.Molecules (Basel, Switzerland) · 2025Article
- Duality of Simplicity and Accuracy in QSPR: A Machine Learning Framework for Predicting Solubility of Selected Pharmaceutical Acids in Deep Eutectic Solvents.Molecules (Basel, Switzerland) · 2025Article
- Navigating the Deep Eutectic Solvent Landscape: Experimental and Machine Learning Solubility Explorations of Syringic, p-Coumaric, and Caffeic Acids.International journal of molecular sciences · 2025Article
- Innovative liquid embolic agents based on deep eutectic solvent: Rapid gelation in situ via solvent exchange with water for endovascular embolization.Bioactive materials · 2025Article
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3 authors.
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Abstract
Deep eutectic solvents (DESs) are popular green media used for various industrial, pharmaceutical, and biomedical applications. However, the possible compositions of eutectic systems are so numerous that it is impossible to study all of them experimentally. To remedy this limitation, the solubility landscape of selected active pharmaceutical ingredients (APIs) in choline chloride- and betaine-based deep eutectic solvents was explored using theoretical models based on machine learning. The available solubility data for the selected APIs, comprising a total of 8014 data points, were collected for the available neat solvents, binary solvent mixtures, and DESs. This set was augmented with new measurements for the popular sulfa drugs in dry DESs. The descriptors used in the machine learning protocol were obtained from the σ-profiles of the considered molecules computed within the COSMO-RS framework. A combination of six sets of descriptors and 36 regressors were tested. Taking into account both accuracy and generalization, it was concluded that the best regressor is nuSVR regressor-based predictive models trained using the relative intermolecular interactions and a twelve-step averaged simplification of the relative σ-profiles.
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