Predicting the Solvation of Organic Compounds in Aqueous Environments: From Alkanes and Alcohols to Pharmaceuticals
Predicting the Solvation of Organic Compounds in Aqueous Environments: From Alkanes and Alcohols to Pharmaceuticals
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DOI：
10.1021/acs.iecr.7b00899
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发表时间：
2017-09-27
影响因子：
4.2
通讯作者：
Galindo, Amparo
中科院分区：
文献类型：
--
作者：
Hutacharoen, Panatpong;Dufal, Simon;Galindo, Amparo
发展精确的模型来预测非极性和两亲性化合物在水环境中的溶剂化、溶解度和分配仍然是一个重要的挑战。我们开发了最先进的基团相互作用模型，可以准确描述水溶液中烷烃和醇的热力学性质。的统计关联流体理论的基础上的电位与可变米氏形式（SAFT-γ米氏）的基团贡献配方示出提供准确的预测相平衡，包括液-液平衡，溶解度，溶剂化的自由能，和其他无限稀释性能。该模型的可转移性进一步举例说明与辛醇-水分配和溶解度的范围内的有机和药学相关的化合物的预测。我们的SAFT-gamma Mie平台对于预测具有挑战性的性质是可靠的，例如水和有机化合物的互溶度，其范围可以超过10个数量级，同时在其适用性方面保持通用性，以广泛的化合物和热力学条件。我们的工作揭示了与烷烃水溶解度数据和模型的适用性相关的矛盾结果，这些模型没有明确说明极性。
The development of accurate models to predict the solvation, solubility, and partitioning of nonpolar and amphiphilic compounds in aqueous environments remains an important challenge. We develop state-of-the-art group-interaction models that deliver an accurate description of the thermodynamic properties of alkanes and alcohols in aqueous solution. The group-contribution formulation of the statistical associating fluid theory based on potentials with a variable Mie form (SAFT-gamma Mie) is shown to provide accurate predictions of the phase equilibria, including liquid-liquid equilibria, solubility, free energies of solvation, and other infinite-dilution properties. The transferability of the model is further exemplified with predictions of octanol-water partitioning and solubility for a range of organic and pharmaceutically relevant compounds. Our SAFT-gamma Mie platform is reliable for the prediction of challenging properties such as mutual solubilities of water and organic compounds which can span over 10 orders of magnitude, while remaining generic in its applicability to a wide range of compounds and thermodynamic conditions. Our work sheds light on contradictory findings related to alkane-water solubility data and the suitability of models that do not account explicitly for polarity.