Investigating Various Parametrization Strategies for Pharmaceuticals within the PC-SAFT Equation of State
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F20%3A43921048" target="_blank" >RIV/60461373:22340/20:43921048 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1021/acs.jced.0c00707" target="_blank" >https://doi.org/10.1021/acs.jced.0c00707</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jced.0c00707" target="_blank" >10.1021/acs.jced.0c00707</a>
Alternative languages
Result language
angličtina
Original language name
Investigating Various Parametrization Strategies for Pharmaceuticals within the PC-SAFT Equation of State
Original language description
Computational modeling is of great importance in solvent selection for new active pharmaceutical ingredients (APIs), with the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) equation of state being among the most popular tools for modeling the API solubility. The PC-SAFT parameters for APIs are traditionally fitted to experimental solubility data, leaving the PC-SAFT performance for other thermodynamic properties of pure APIs and API-solvent mixtures unknown. Therefore, the intention of this study was to investigate the PC-SAFT performance for the solubility as well as pure component properties (liquid density and vapor pressure) of five model APIs: paracetamol, ibuprofen, naproxen, indomethacin, and dibenzofuran. To this end, five different parametrization strategies were defined, the corresponding new parameter sets were identified (using the simulated annealing technique), and their impact on the PC-SAFT performance was evaluated. These strategies differed mainly in the combination of properties included in the parameter regression. The results showed that the API parameters fitted only to solubility data provided a very poor estimation of the pure API properties, whereas those fitted to the liquid density and vapor pressure provided not only an accurate description of such properties but, in many cases, solubility predictions comparable to those obtained using parameters based merely on the solubility. It was also revealed that the inclusion of the vapor pressure in addition to solubility improved the solubility prediction for API-solvent systems not included in the parameter regression. Moreover, the effect of explicitly accounting for the API dipole moment in the PC-SAFT framework was examined. Copyright © 2020 American Chemical Society.
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
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA19-02889S" target="_blank" >GA19-02889S: Stability of amorphous solid dispersions: Predictions by SAFT equations of state and their experimental verification</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Engineering Data
ISSN
0021-9568
e-ISSN
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Volume of the periodical
65
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
15
Pages from-to
5753-5767
UT code for WoS article
000599530800013
EID of the result in the Scopus database
2-s2.0-85094601378