Gas to liquid partitioning of ethanol in different organic phases: A structural analysis

Ethanol is one of the most simple alcohol and has been used as the solvent and the chemical intermediate material and is useful in various chemical and analytical processes, including extraction and separation[1]. Because of the application and importance of the miscibility of ethanol, the miscibility/solubility of this alcohol was studied in the current work. A QSPR model was constructed based on the structural and theoritical descriptors of solvents[2]. In this study, gas-solvent partition coefficient of ethanol in 45 organic solvents were investigated. 80% of data was used as the training set and remaining 20% was utilized as the test set. Stepwise MLR as the variable selection methode and MLR as regression model were applied. Constructing model to relate dependent variable (Ostwald solubility of ethanol in organic phase) and independent variable (chosen descriptors of organic solvents) were done. Finally, the following five-parametric model was obtained: log 10 L =4.936±(0.299)+0.517(±0.035)BLTD48 –0.580(±0.094)G1m – 0.883(±0.197)Mor18e+21.198(±4.853)R8m –1.469(±0.484)E1e (4)R2train=0.95, R2cv-L4O =0.93, R2train=0.93This model had suitable statistical parameters in the training set, and good prediction ability based on the results of cross validation, external test set and prediction Bias. In addition to the possitive effect of BLTD48 (Verhaar Fish base- line toxicity) negative effect of electronegativity and optimum effect of molecular mass was the important points gained from the suggested QSPR model for the ethanol.