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Deep Eutectic Solvents: Design, Characterization, and Applications

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Applied Chemistry".

Deadline for manuscript submissions: 30 September 2026 | Viewed by 1065

Special Issue Editors


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Guest Editor
Department of Physical Chemistry, Faculty of Pharmacy, Collegium Medicum of Bydgoszcz, Nicolaus Copernicus University in Toruń, Kurpińskiego 5, 85-950 Bydgoszcz, Poland
Interests: pharmacy; physical pharmacy; physical chemistry; biomaterials; environmental chemistry
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Department of Physical Chemistry, Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University, Toruń, Poland
Interests: solubility of pharmaceuticals; natural deep eutectic solvents; ionic liquids; binary solvents; solution thermodynamics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Deep eutectic solvents (DESs) have emerged as a versatile and tunable class of solvents with significant potential across various scientific and industrial domains, including pharmaceuticals, gas capture, biorefining, and materials science. Central to their application is a fundamental understanding of their solubility behavior and the underlying molecular interactions governing their formation and function. This Special Issue, "Deep Eutectic Solvents: Design, Characterization, and Applications", aims to compile cutting-edge research and comprehensive reviews that explore the multifaceted solubility phenomena in DESs and leverage theoretical advancements to predict and rationalize their properties.

We invite contributions that investigate the solubility of gases, pharmaceuticals, biomolecules, and other relevant compounds in diverse DES systems. Furthermore, we welcome submissions that leverage theoretical frameworks, computational modeling (e.g., DFT, MD, COSMO-RS, PC-SAFT), and advanced analytical techniques to elucidate hydrogen-bonding architectures, resolve intermolecular interactions, and establish structure–property relationships (SPRs) in DESs. Studies addressing the thermodynamic properties, transport mechanisms, and the rational design of task-specific DESs for enhanced solubility and selectivity are particularly welcome.

This collection seeks to provide a platform for disseminating knowledge that bridges experimental findings with theoretical insights, ultimately fostering the development of novel DESs with tailored functionalities for advanced applications.

Dr. Maciej Przybyłek
Prof. Dr. Piotr Cysewski
Dr. Tomasz Jeliński
Guest Editors

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • deep eutectic solvents
  • solubility enhancement
  • hydrogen bonding interactions
  • computational chemistry
  • thermodynamic modeling
  • gas capture (CO2, SO2, HCl)
  • pharmaceutical solubilization
  • structure–property relationships

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Published Papers (2 papers)

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Research

23 pages, 2085 KB  
Article
Navigating the Solubility Landscape of APIs in Deep Eutectic Solvents: A Data-Driven Thermodynamic Taxonomy of Solvation Regimes and Mechanisms
by Tomasz Jeliński, Konrad Brzózka, Maciej Przybyłek and Piotr Cysewski
Molecules 2026, 31(9), 1482; https://doi.org/10.3390/molecules31091482 - 29 Apr 2026
Abstract
Deep eutectic solvents (DESs) have emerged as powerful media for enhancing the solubility of poorly water-soluble active pharmaceutical ingredients (APIs). However, their rational design remains challenging due to the complex interplay of intermolecular interactions and non-ideal thermodynamic behavior. This study develops a comprehensive, [...] Read more.
Deep eutectic solvents (DESs) have emerged as powerful media for enhancing the solubility of poorly water-soluble active pharmaceutical ingredients (APIs). However, their rational design remains challenging due to the complex interplay of intermolecular interactions and non-ideal thermodynamic behavior. This study develops a comprehensive, data-driven taxonomy of solute–solvent systems by integrating COSMO-RS-derived descriptors with principal component analysis (PCA) and unsupervised clustering. This approach establishes a constrained, evidence-based decision framework, which is more appropriate for complex physicochemical systems like DESs than traditional empirical rules. The analysis successfully reduces the multidimensional descriptor space to five physically interpretable axes: solvation driving force, API thermodynamic stability, solvent interaction profile, hydrogen-bond network strength, and hydration effects. Two primary solubilization mechanisms are identified: interaction-driven solvation, characterized by high API–DES affinity, and destabilization-driven solvation. Furthermore, comparison of dry and water-containing systems reveals that water acts as a thermodynamic structuring agent, fundamentally reducing system dimensionality and promoting the emergence of more distinct solvation regimes. Validated through the projection of benzocaine and lidocaine, this framework enables a transition from trial-and-error screening to mechanism-guided formulation design, providing a robust roadmap for navigating the complex solubility landscape of pharmaceutical DESs. Full article
(This article belongs to the Special Issue Deep Eutectic Solvents: Design, Characterization, and Applications)
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18 pages, 1705 KB  
Article
Choline Chloride-Based Deep Eutectic Solvents for Efficient Polyphenol Extraction from White Mulberry (Morus alba)
by Kaja Gliha, Manja Kurečič, Drago Kočar and Mitja Kolar
Molecules 2026, 31(7), 1193; https://doi.org/10.3390/molecules31071193 - 3 Apr 2026
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Abstract
The efficiency of six deep eutectic solvents (DESs) based on choline chloride (ChCl) and various hydrogen bond donors (HBDs) was evaluated against a traditional organic solvent for extracting polyphenolic bioactive compounds from three different white mulberry samples (Morus alba), including branches, [...] Read more.
The efficiency of six deep eutectic solvents (DESs) based on choline chloride (ChCl) and various hydrogen bond donors (HBDs) was evaluated against a traditional organic solvent for extracting polyphenolic bioactive compounds from three different white mulberry samples (Morus alba), including branches, leaves, and fruits. Ultrasound-assisted extraction was performed under selected conditions identified for ChCl/glycerol DES: a 1:2 molar ratio of hydrogen bond acceptor to HBD, 20% water added to the DES, a temperature of 80 °C, and an extraction time of 30 min, providing a set of standard parameters for comparing the efficiency of different DESs. Extraction efficiencies were assessed using a developed and validated HPLC method, as well as total phenolic content and total flavonoid content assays. Among the tested DESs, those composed of ChCl and polyalcohols as HBDs showed the best performance. For branch and leaf samples, the ChCl/glycerol DES was the most effective, while for fruit samples, the ChCl/ethylene glycol DES showed the highest efficiency. In most polyphenol extractions tested, at least one DES achieved extraction efficiencies comparable to or higher than those obtained with methanol, except for flavonoids, for which DES yields were often lower. Overall, the results indicate that using DESs represents a greener and more sustainable approach to extracting bioactive compounds from white mulberry. Full article
(This article belongs to the Special Issue Deep Eutectic Solvents: Design, Characterization, and Applications)
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