Investigation of COSMO-SAC model for solubility and cocrystal formation of pharmaceutical compounds

Scientific Reports
Samane Zarei Mahmoudabadi, Gholamreza Pazuki

Abstract

In this study, a predictive model named COSMO-SAC was investigated in solid/liquid equilibria for pharmaceutical compounds. The examined properties were the solubility of drug in the pure and mixed solvents, octanol/water partition coefficient, and cocrystal formation. The results of the original COSMO-SAC model (COSMO-SAC (2002)) was compared with a semi-predictive model named Flory-Huggins model and a revised version of the COSMO-SAC (COSMO-SAC (2010)). The results indicated the acceptable accuracy of the COSMO-SAC (2002) in the considered scope. The results emphasized on the suitability of the COSMO-SAC model for simple molecules containing C, H, and O by covalent and hydrogen bonding interactions. Applicability of the COSMO-SAC for more complicated molecules made of various functional groups such as COO and COOH doubly requires more modification in the COSMO-SAC.

References

Sep 6, 2007·Journal of Pharmaceutical Sciences·Hsien-Hsin TungChau-Chyun Chen
May 19, 2009·International Journal of Pharmaceutics·Abigail AinouzHarvey Lieberman
Feb 15, 2020·Journal of Chemical Theory and Computation·Ian H BellAndreas Jäger

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Citations

Mar 21, 2021·Scientific Reports·Samane Zarei Mahmoudabadi, Gholamreza Pazuki

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Software Mentioned

ProSim
SAC
Dmol
SAFT
Materials
Studio
RS
GAMESS
MATLAB
COSMO

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