The present study was conducted to develop a predictive type of PC-SAFT EOS by incorporating the COSMO computations. With the proposed model, the physical adjustable inputs to PC-SAFT EOS were determined from the suggested correlations with dependency to COSMO computation results. Afterwards, we tested the reliability of the proposed predictive PC-SAFT EOS by modeling the solubility data of certain pharmaceutical compounds in pure and mixed solvents and their octanol/water partition coefficients. The obtained RMSE based on logarithmic scale for the predictive PC-SAFT EOS was 1.435 for all of the solubility calculations. The reported values (1.435) had a lower value than RMSE for COSMO-SAC model (4.385), which is the same as that for RMSE for COSMO-RS model (1.412). The standard RMSE for octanol/water partition coefficient of the investigated pharmaceutical compounds was estimated to be 1.515.
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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.