Development of a chemometric correlation technique to estimate acid–base descriptors for cationic acids in non-aqueous media

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• 作者：R. Carabias-Mart&#xed ; nez ; E. Rodr&#xed ; guez-Gonzalo ; J. Dom&#xed ; nguez-Á ; lvarez ; E. Mir ; a-Cruz
• 关键词：Acid– ; base constant ; Cationic acids ; Non-aqueous solvents ; Model-based ; Chemometric correlation
• 刊名：Analytica Chimica Acta
• 出版年：2007
• 期刊代码：2_00032670
• 类别：ch
• 出版时间：19 February 2007
• 卷：584
• 期：2
• 页码：410-418
• 文件大小：315 K

摘要

We propose a procedure for estimating acid–base constants in organic solvents or mixture of solvents from the corresponding pK_a values in aqueous medium and from certain properties of the organic solvents that characterize them. To accomplish this, we developed and validated a chemometric correlation for the calculation of the acid–base constants of different cationic acids in a broad variety of non-aqueous solvents. The parameters chosen for building the model were as follows: the acid–base constant of the compound in aqueous medium and those corresponding to the polarity–polarizability, basicity and acidity scales of the solvent. The results of the fitting were significant (p < 0.01), with a root mean error in cross-validation of 18%, with no overfitting. The prediction of the acid–base constants for an external set of compounds had a mean absolute prediction error value of less than 0.8 pK_a units.