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.
Highlights
Knowing of phase equilibria, and thermodynamic properties such as solubility and partition coefficient for pharmaceutical compounds has wide applications in the design, development, and optimization of their manufacturing in laboratory or industry scale
The object of this study is to investigate the performances of two existing predictive models based on COSMO calculations, the COSMO-SAC (2002) and the COSMO-SAC (2010), for pharmaceutical compounds and to compare it with another widely applicable predictive model called the Flory–Huggins m odel[25]
The object of this section is to evaluate the performances of the COSMO-SAC (2002), the COSMO-SAC (2010) and the Flory–Huggins models for pharmaceutical compounds, which mostly are complicated/massive molecules containing electronegative atoms such as N, O, and S; and complicated bonds between atoms such as hydrogen bonding
Summary
Thermodynamic properties such as solubility and partition coefficient for pharmaceutical compounds has wide applications in the design, development, and optimization of their manufacturing in laboratory or industry scale. Other two predictive models, such as the COSMO-RS and the COSMO-SAC, are conductor-like screening models-realistic solvation and compute activity coefficient based on the computational quantum mechanics by knowing the molecular structure and fewer adjustable parameters in comparison to the UNIFAC. Hsieh et al.[15] considered the original COSMO-SAC (COSMO-SAC 2002) and revised the COSMO-SAC models (COSMO-SAC 2010) for solubility and octanol/ water partition coefficient for pharmaceutical compounds They reported a 388% error for solubility prediction from the original COSMO-SAC (COSMO-SAC 2002). In contrast to researchers focused on the predictive ability of the COSMO-SAC for different systems, some authors studied the primary quantum mechanism applied in the COSMO-SAC and developed various data bank. Ferrarini et al.[18] distributed a sigma-profile database for a wide range of molecules using the GAMESS software They tested different quantum chemistry theories for the calculation of the electronic structure. Paulechka et al.[23] revised the COSMO-SAC model by splitting the sigma profile into OH and non-OH parts and Islam and Chen[24] proposed a method for the sigma profile generation input into the COSMO-SAC
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