ABSTRACT

Experimental solubility of dexamethasone was obtained in binary aqueous mixtures of ethanol, methanol and acetonitrile at 298.2 K. The effects of micellization and pH were also investigated on the solubility of the drug. Experimental solubility data in the binary solvent mixtures were correlated by three co-solvency models, i.e. Yalkowsky, CNIBS/R-K, and the modified Wilson model. A new principle has also been investigated with the purpose of modelling drug solubility in the binary solvent mixtures using Polarised Continuum Model (PCM) by using the hybrid functional B3LYP method and 6–311++G** basis set. By matching experimental data with PCM modelling, we investigated the outcome of drug solubility in various mass fractions of binary solvent mixtures. Here we report the solute-solvent interaction energy as free energy of solvation (∆G_sol), total electrostatic energy, dipole moment, total Gibbs-free energy and dielectric constant (ε) of dexamethasone in various mass fractions of ethanol + water mixtures.

摘要

地塞米松在乙醇、甲醇和乙腈的二元水性混合物中的实验溶解度为 298.2 K。还研究了胶束化和 pH 值对药物溶解度的影响。二元溶剂混合物中的实验溶解度数据通过三个共溶解度模型相关联，即. Yalkowsky、CNIBS/RK 和修正的威尔逊模型。还研究了一个新原理，目的是通过使用混合功能 B3LYP 方法和 6-311++G** 基组，使用极化连续模型 (PCM) 对药物在二元溶剂混合物中的溶解度进行建模。通过将实验数据与 PCM 建模相匹配，我们研究了药物在不同质量分数的二元溶剂混合物中溶解度的结果。在这里，我们将溶质-溶剂相互作用能报告为溶剂化自由能 (ΔG _sol )、总静电能、偶极矩、总吉布斯自由能和地塞米松在不同质量分数的乙醇 + 水混合物中的介电常数 (ε)。