Sanka Atapattu - Title: Determination of solute descriptors by chromatographic methods Author(s): Poole, CF; Atapattu, SN; Poole, SK, et al.Source: ANALYTICA CHIMICA

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  Title: Determination of solute descriptors by chromatographic   methods Author(s): Poole, CF; Atapattu, SN; Poole, SK, et al.   Source: ANALYTICA CHIMICA ACTA  Volume: 652  Issue:   1-2  Pages: 32-53  Published: 2009


  The solvation parameter model is now well established as a useful   tool for obtaining quantitative structure-property relationships   for chemical, biomedical and environmental processes. The model   correlates a free-energy related property of a system to six   free-energy derived descriptors describing molecular properties.   These molecular descriptors are defined as L (gas-liquid   partition coefficient on hexadecane at 298 K), V (McGowan’s   characteristic volume), E (excess molar refraction), S   (dipolarity/polarizability), A (hydrogen-bond acidity), and B   (hydrogen-bond basicity). McGowan’s characteristic volume is   trivially calculated from structure and the excess molar   refraction can be calculated for liquids from their refractive   index and easily estimated for solids. The remaining four   descriptors are derived by experiment using (largely) two-phase   partitioning, chromatography, and solubility measurements. In   this article the use of gas chromatography, reversed-phase liquid   chromatography, micellar electrokinetic chromatography, and   two-phase partitioning for determining solute descriptors is   described. A large database of experimental retention factors and   partition coefficients is constructed after first applying   selection tools to remove unreliable experimental values and an   optimized collection of varied compounds with descriptor values   suitable for calibrating chromatographic systems is presented.   These optimized descriptors are demonstrated to be robust and   more suitable than other groups of descriptor for characterizing   the separation properties of chromatographic systems.

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