Determination of Solute Descriptors for Illicit Drugs Using Gas Chromatographic Retention Data and Abraham Solvation Model Page: 7
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1.2.4 V: McGowan Volume
The McGowan volume is calculated from the atom and the numbers of bonds in the
solute molecule in partition system with two condense phases. All type of bonds is treated
equally in the solute, whether it is a single bond, double or triple bond. The number of bond can
be solve by this equation
B =N-1+ R (7)
Here B is the total number of bonds, N is the total number of atoms and R is the total
number of ring structures. V is related to the size of the molecule as well as the size of the
solvent cavity. The McGowan volume can be calculated as follow
V = [atom contributions - (6.56*B)]/100 (8)
1.2.5 L: Ostwald Solubility
The L is defined as gas-to-hexadecane partition coefficient at 250 C. The Ostwald
solubility can be measured experimentally from solute's retention volume by gas liquid
chromatography. It does include the cavity effect and the London dispersion effect of process.
The process can be follow as
Solute (gas phase) solute (hexadecane). (9)
1.2.6 Process Coefficients
The process coefficients shown on equation (1) and equation (2) reflect particular solute
-solvent interactions that correspond to chemical properties of the solvent phase. Process
coefficient e, is the measure of solvent dispersion interactions. It describes how the solvent or
phase interacts with the solute through 71 and n-electron pairs. We anticipate e to be positive, but
an electronegative atom in phase might change it to negative. s is the ability of the solvent phase
to go through dipole -dipole induce interactions with a solute. When s is positive, the molecule
polarity increase and it will prefer the condense phase. The a process coefficient reflects the8
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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/m1/16/: accessed July 17, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .