Compatibility assessment of drug–poly(2-oxazoline) systems: COSMO-RS modeling and experimental validation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F25%3A43932676" target="_blank" >RIV/60461373:22340/25:43932676 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0014305725003544" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0014305725003544</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.eurpolymj.2025.114066" target="_blank" >10.1016/j.eurpolymj.2025.114066</a>
Alternative languages
Result language
angličtina
Original language name
Compatibility assessment of drug–poly(2-oxazoline) systems: COSMO-RS modeling and experimental validation
Original language description
This study evaluates the compatibility of poly(2‑ethyl‑2‑oxazoline) (PEtOx) polymers with four active pharmaceutical ingredients (APIs) that have limited aqueous solubility—ibuprofen, indomethacin, naproxen, and paracetamol—through an integrated computational–experimental approach. Solid–liquid equilibrium (SLE) curves were predicted using the Conductor-like Screening Model for Real Solvents (COSMO‑RS), and validated against experimental solubility data obtained via differential scanning calorimetry (DSC) using the step-wise dissolution and melting enthalpy methods. Among the three tested PEtOx representations, the COSKF trimer model provided the best agreement with experimental results, effectively capturing key aspects of polymer flexibility and conformational behavior. The COSMO-RS predictions of SLE behavior demonstrated strong qualitative agreement—accurately reproducing solubility trends across the API–PEtOx binary systems—as well as satisfactory quantitative accuracy, with average deviations within acceptable margins. Sigma-profile analyses further supported the observed solubility behavior by revealing complementary polarity characteristics between the APIs and PEtOx. As the COSMO-RS approach is based entirely on molecular structure and intrinsic properties of the pure components—without requiring prior experimental data on their mixtures—it offers a practical and cost-effective tool for early-stage screening of API–poly(2-oxazoline) compatibility. These findings underscore the potential of combining COSMO-RS predictions with DSC-based solubility measurements to streamline formulation development and advance the design of polymer-based drug delivery systems.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10404 - Polymer science
Result continuities
Project
<a href="/en/project/GA25-15646S" target="_blank" >GA25-15646S: Poly(2-oxazoline)s: In silico adjustment of their properties for development of drug-specific delivery systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
EUROPEAN POLYMER JOURNAL
ISSN
0014-3057
e-ISSN
1873-1945
Volume of the periodical
235
Issue of the periodical within the volume
červenec 2025
Country of publishing house
IE - IRELAND
Number of pages
12
Pages from-to
114066
UT code for WoS article
001519906600001
EID of the result in the Scopus database
2-s2.0-105008492088