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Prediction of retention for sulfonamides in supercritical fluid chromatography

Prediction of retention for sulfonamides in supercritical fluid chromatography
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 CO2-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, ?, above 10%, it was shown that log k varies linearly with ? (R2 > 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, ?, molecular surface area, A, and the electronic charge on the most negatively charged atom, ?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.
supercritical fluid chromatography, polycratic study, qsrr, sulfonamides
254-267
Cazenave-Gassiot, Amaury
f53d5438-9fad-4fd6-98f9-3e289205dcd7
Boughtflower, Robert
46c96e9d-9e08-42a5-b18f-3e6b1813433c
Caldwell, Jeffrey
fe40bcd8-452b-4909-9179-dd81ce665ecc
Coxhead, Richard
aa11b9f6-f5ac-486f-af2c-09fee74bd885
Hitzel, Laure
c6dd9747-b0ea-4164-b6d9-8ec258f8c9c4
Lane, Stephen
d752df3b-872b-4fc9-b684-36354cd752af
Oakley, Paul
52d23360-9ae2-49a2-a81b-7c1958216315
Holyoak, Clare
3bdcf3d4-99c2-4de0-ba93-24865a9f079b
Pullen, Frank
dcaefc39-4e98-4b57-b214-77789b6efb80
Langley, G. John
7ac80d61-b91d-4261-ad17-255f94ea21ea
Cazenave-Gassiot, Amaury
f53d5438-9fad-4fd6-98f9-3e289205dcd7
Boughtflower, Robert
46c96e9d-9e08-42a5-b18f-3e6b1813433c
Caldwell, Jeffrey
fe40bcd8-452b-4909-9179-dd81ce665ecc
Coxhead, Richard
aa11b9f6-f5ac-486f-af2c-09fee74bd885
Hitzel, Laure
c6dd9747-b0ea-4164-b6d9-8ec258f8c9c4
Lane, Stephen
d752df3b-872b-4fc9-b684-36354cd752af
Oakley, Paul
52d23360-9ae2-49a2-a81b-7c1958216315
Holyoak, Clare
3bdcf3d4-99c2-4de0-ba93-24865a9f079b
Pullen, Frank
dcaefc39-4e98-4b57-b214-77789b6efb80
Langley, G. John
7ac80d61-b91d-4261-ad17-255f94ea21ea

Cazenave-Gassiot, Amaury, Boughtflower, Robert, Caldwell, Jeffrey, Coxhead, Richard, Hitzel, Laure, Lane, Stephen, Oakley, Paul, Holyoak, Clare, Pullen, Frank and Langley, G. John (2008) Prediction of retention for sulfonamides in supercritical fluid chromatography. [in special issue: 31st International Symposium on High Performance Liquid Phase Separations and Related Techniques] Journal of Chromatography A, 1189 (1-2), 254-267. (doi:10.1016/j.chroma.2007.10.020).

Record type: Article

Abstract

Properties-retention studies were undertaken on a test library of sulfonamides using supercritical fluid chromatography with CO2-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, ?, above 10%, it was shown that log k varies linearly with ? (R2 > 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, ?, molecular surface area, A, and the electronic charge on the most negatively charged atom, ?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.

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More information

e-pub ahead of print date: 12 October 2007
Published date: 2 May 2008
Keywords: supercritical fluid chromatography, polycratic study, qsrr, sulfonamides

Identifiers

Local EPrints ID: 147647
URI: https://eprints.soton.ac.uk/id/eprint/147647
PURE UUID: 94f77fd5-9047-4078-9e20-cf5decad60cf
ORCID for G. John Langley: ORCID iD orcid.org/0000-0002-8323-7235

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Date deposited: 26 Apr 2010 09:21
Last modified: 20 Jul 2019 01:23

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Contributors

Author: Amaury Cazenave-Gassiot
Author: Robert Boughtflower
Author: Jeffrey Caldwell
Author: Richard Coxhead
Author: Laure Hitzel
Author: Stephen Lane
Author: Paul Oakley
Author: Clare Holyoak
Author: Frank Pullen
Author: G. John Langley ORCID iD

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