Determination of Solute Descriptors for Illicit Drugs Using Gas Chromatographic Retention Data and Abraham Solvation Model Page: 4
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of compounds depending on the goal of the project. For partitioning of a solute between two
condense phases, a high pressure liquid gas chromatography is preferred while for partitioning of
a solute from a gas to a condensed phase gas chromatography is needed. From the retention data,
the gas-liquid partition coefficient and other thermodynamic properties of mixing can be easily
created. Using the thermodynamic properties and appropriate models allows understanding of the
intermolecular interactions responsible for the solvation in the stationary phase [17-19]. Now, the
solvation parameter model makes a valuable tool for obtaining quantitative structure- property
relationship for biomedical, chemical and environmental processes. The model correlates a free
energy related property of a system to a six free energy descriptors describing the molecular
properties. The main goal is to create a suitable quantitative structure property relationship
(QSPR) to enable the prediction of further system properties for compounds lacking
experimental values. In QSPR studied, two approaches are used; the first is based on theoretical
descriptors. All needed parameters for prediction can be calculated simply from the three
dimensional representation of the molecular structure of each of the solutes of the mixtures, as
well as mixtures of chemically diverse compounds [20-21]. The disadvantage of the approach is
that the particular descriptors may be challenging to understand and the model may lack
chemical meaning. The second approach on review papers is based on descriptors determined
using the experimental technique such as gas chromatography. Abraham and co- workers have
published several papers and reviews showing the correlation of different models system for the
prediction of solute descriptors and the interpretation of data using chromatography technique for
separation of mixture[ 22-25]. Taft and Kamlet have established in the 1980, the simple concept
of linear solvation energy relationships (LERs). They have shown for several chemical systems
that some property which linearly correlated to a either a free energy of reaction, or a free energy4
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Mitheo, Yannick K. Determination of Solute Descriptors for Illicit Drugs Using Gas Chromatographic Retention Data and Abraham Solvation Model, thesis, August 2015; Denton, Texas. (https://digital.library.unt.edu/ark:/67531/metadc804935/m1/13/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .