title: Prediction of retention for sulfonamides in supercritical fluid chromatography.
abstract: 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.
authors.affiliation: School of Chemistry, University of Southampton, Highfield, Southampton SO17 1BJ, UK.
authors.forename: Amaury
authors.initials: A
authors.lastname: Cazenave-Gassiot
authors.forename: Robert
authors.initials: R
authors.lastname: Boughtflower
authors.forename: Jeffrey
authors.initials: J
authors.lastname: Caldwell
authors.forename: Richard
authors.initials: R
authors.lastname: Coxhead
authors.forename: Laure
authors.initials: L
authors.lastname: Hitzel
authors.forename: Stephen
authors.initials: S
authors.lastname: Lane
authors.forename: Paul
authors.initials: P
authors.lastname: Oakley
authors.forename: Clare
authors.initials: C
authors.lastname: Holyoak
authors.forename: Frank
authors.initials: F
authors.lastname: Pullen
authors.forename: G John
authors.initials: GJ
authors.lastname: Langley
mesh_terms: D000465:Algorithms; D025924:Chromatography, Supercritical Fluid / Q000379:methods*; D015394:Molecular Structure; D012044:Regression Analysis; D013449:Sulfonamides / Q000032:analysis* / Q000737:chemistry
chemical_list: D013449:Sulfonamides