61.  Alkyphosphate Chromatographic Index Estimation by Computational Methods

Authors: S. Funar-Timofei, L. Kurunczi, G. Ilia


Abstract:

The chromatographic retention is based on the interaction between the solute and the stationary phase, which may include dispersion forces, hydrogen bonds, etc. In this study structure-retention relationships were applied to the logarithm of the Kovats chromatographic index of 14 alkylphosphates. 1D and 2D descriptors of phosphate structures were calculated. The influence of the structural parameters on their chromatographic behaviour was studied by MLR (multiple linear regression). Good correlations with descriptors which describe the phosphate dimension and hydrophobicity and, also, predictable models were obtained. The predictability was checked by the crossvalidation and external validation approaches. The proposed MLR equations can be useful for the estimation of chromatographic indexes of new synthesized phosphonates, as a rapid method of structure analysis.


Keywords: alkylphosphate, Kovats chromatographic index, MLR, genetic algorithm

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