Prediction of Partition Coefficients in SDS Micelles by DFT Calculations

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