A computational methodology using Density-Functional Theory (DFT) calculations was developed to determine the partition coefficient of a compound in a solution of Sodium Dodecyl Sulfate (SDS) micelles. Different sets of DFT calculations were used to predict the free energy of a set of 63 molecules in 15 different solvents with the purpose of identifying the solvents with similar physicochemical characteristics to the studied micelles. Experimental partition coefficients were obtained from Micellar Electrokinetic Chromatography (MEKC) measurements. The experimental partition coefficient of these molecules was compared with the predicted partition coefficient in heptane/water, cyclohexane/water, N-dodecane/water, pyridine/water, acetic acid/water, decan-1-ol/water, octanol/water, propan-2-ol/water, acetone/water, propan-1-ol/water, methanol/water, 1,2-ethane diol/water, dimethyl sulfoxide/water, formic acid/water, and diethyl sulphide/water systems. It is observed that the combination of pronan-1-ol/water solvent was the most appropriated to estimate the partition coefficient for SDS micelles. This approach allowed us to estimate the partition coefficient orders of magnitude faster than the classical molecular dynamics simulations. The DFT calculations were carried out with the well-known exchange correlation functional B3LYP and with the global hybrid functional M06-2X from the Minnesota functionals with 6-31++G ** basis set. The effect of solvation was considered by the continuum model based on density (SMD). The proposed workflow for the prediction rate of the participation coefficient unveiled the symmetric balance between the experimental data and the computational methods.

中文翻译：

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通过 DFT 计算预测 SDS 胶束中的分配系数

开发了一种使用密度泛函理论 (DFT) 计算的计算方法来确定化合物在十二烷基硫酸钠 (SDS) 胶束溶液中的分配系数。使用不同组的 DFT 计算来预测一组 63 个分子在 15 种不同溶剂中的自由能，目的是确定与所研究胶束具有相似物理化学特性的溶剂。实验分配系数从胶束电动色谱 (MEKC) 测量中获得。将这些分子的实验分配系数与在庚烷/水、环己烷/水、N 中的预测分配系数进行比较-十二烷/水、吡啶/水、乙酸/水、1-癸醇/水、辛醇/水、2-丙醇/水、丙酮/水、1-丙醇/水、甲醇/水、 1,2-乙二醇/水、二甲亚砜/水、甲酸/水和二乙基硫醚/水系统。据观察，pronan-1-ol/水溶剂的组合最适合估计 SDS 胶束的分配系数。这种方法使我们能够比经典分子动力学模拟更快地估计分配系数数量级。DFT 计算是使用众所周知的交换相关泛函 B3LYP 和来自明尼苏达泛函的全局混合泛函 M06-2X 进行的，具有 6-31++G ** 基组。溶剂化的影响由基于密度 (SMD) 的连续模型考虑。