Prediction of retention for sulfonamides in supercritical fluid chromatography.
Properties-retention studies were undertaken on a test library of sulfonamides using supercritical fluid chromatography with CO(2)-MeOH mobile phases (in the presence or absence of additive) and a 2-ethyl-pyridyl column. Taking a restricted range of retention ratios, k (1<k<10) and keeping the proportion of modifier in the mobile phase, phi, above 10%, it was shown that logk varies linearly with phi (R(2)>0.98). From these relationships, the different retention characteristics of the analytes were calculated. Literature studies of quantitative structure-retention relationships (QSRR) showed that these characteristics can be correlated with simple molecular descriptors to derive equations predicting the retention behaviour of new compounds. Measured retention characteristics were found to correlate with total dipole moment, mu, molecular surface area, A, and the electronic charge on the most negatively charged atom, delta(min). The correlation of chromatographic measurements with calculated molecular descriptors may allow the prediction of the retention behaviour for an unknown compound provided its properties are known.
Cazenave-Gassiot
Amaury
A
School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.
Boughtflower
Robert
R
Caldwell
Jeffrey
J
Coxhead
Richard
R
Hitzel
Laure
L
Lane
Stephen
S
Oakley
Paul
P
Holyoak
Clare
C
Pullen
Frank
F
Langley
G John
GJ
D000465:Algorithms; D025924:Chromatography, Supercritical Fluid / Q000379:methods*; D015394:Molecular Structure; D012044:Regression Analysis; D013449:Sulfonamides / Q000032:analysis* / Q000737:chemistry
D013449:Sulfonamides