Determination of Solute Descriptors for Illicit Drugs Using Gas Chromatographic Retention Data and Abraham Solvation Model Page: 82
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Heroin 1.937 2.224 0.000 2.136 7.021 2.660
Ketamine 1.393 1.004 0.000 1.125 6.640 1.832
3.3 Conclusion
The Abraham solvation model is a good approach to predict drugs properties. The
Abraham solvation model parameter can be used to characterize the gas chromatography
stationary phase by providing some important chemical information about the stationary phase.
The Abraham solvation model predicts fairly accurate molecular descriptors. It's important to
know the drugs properties in order for one to model or study a new drugs. Once the drugs
properties are known from the solute descriptors, we can predict on how drug will interact with
different phase or different system. Then one can understand how the drugs will interact with
some biological barrier. The cost of putting the drugs to the market is very high, by using the
Abraham model solvation equation; one can reduce the time and money that needed to be spent.
The instrument use to acquire the retention time is the gas chromatograph with the flame
ionization detector. Mathematical correlations between the logarithm of retention time of illicit
drugs and the solute descriptors from the Abraham model can be established. Linear free energy
relationship (LFER) of Abraham model predicts retention behavior of most compounds and
drugs by comparing the experimental logarithm of retention data with the calculated logarithm of
retention data. Not all drugs did run on all six columns used in this experiment. Some drugs
have higher boiling point that exceed the maximum temperature of the gas chromatography
column. Some drugs are not volatile enough and can't be run on GC. The b basicity process
coefficient is not very suitable to found or calculated with the gas chromatography due to the
lack of stationary phase with strong hydrogen bonding ability. In order to improve the accuracy
of the prediction, it's necessary to have more data point for the drugs. More stationary phase can
also be added to improve the prediction. The HPLC (high pressure liquid chromatography) can82
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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/m1/91/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .