Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran.
Sci Rep. 2020 Nov 16;10(1):19879. doi: 10.1038/s41598-020-76986-3.
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.
在这项研究中，考察了一个名为 COSMO-SAC 的预测模型在药物化合物固/液平衡中的应用。考察的性质包括药物在纯溶剂和混合溶剂中的溶解度、辛醇/水分配系数和共晶形成。将原始 COSMO-SAC 模型（COSMO-SAC（2002））的结果与一个半预测模型（Flory-Huggins 模型）和 COSMO-SAC 的修订版本（COSMO-SAC（2010））进行了比较。结果表明，在考虑的范围内，COSMO-SAC（2002）具有可接受的准确性。结果强调了 COSMO-SAC 模型对于含有 C、H 和 O 的简单分子通过共价和氢键相互作用的适用性。COSMO-SAC 对于由各种官能团（如 COO 和 COOH）组成的更复杂分子的适用性需要对 COSMO-SAC 进行更多的修改。
