Mixture-design approach to retention prediction using the solvation parameter model and ternary solvent systems in reversed-phase liquid chromatography

Abstract

A new approach for the prediction of retention in reversed-phase liquid chromatography using ternary mobile phase compositions is presented. The solvation parameter model is used to generate system constants characteristic of the capability of the chromatographic system for defined solvent–solvent and solute–solvent interactions. A mixture-design approach is then used to construct system surfaces for each system constant over all mobile phase compositions. These surfaces are smooth and devoid of irregular features. Models derived from these surfaces allowed us to predict the retention of a varied group of 36 solutes on a porous polymer sorbent, PLRP-S 300, at a methanol–acetonitrile–water composition not included in the data used to construct the system surfaces. The accuracy of the predicted retention factors was similar to that obtained by fitting the solvation parameter model to the same experimental data.

References

1. E. Forgacs and T. Cserhati, Molecular Basis of Chromatographic Separations, CRC Press, Boca Raton, FL, 1997.
2. C. F. Poole and S. K. Poole, Chromatography Today, Elsevier, Amsterdam, The Netherlands, 1991.
3. M. H. Abraham, Chem. Soc. Rev., 1993, 22, 73.
4. M. H. Abraham, Quantitative Treatment of Solute–Solvent Interactions, ed. Politzer, P., and Murray, J. S., Elsevier, Amsterdam, The Netherlands, 1994, pp. 83-134.
5. M. H. Abraham and H. S. Chadha, Lipophilicity in Drug Action and Toxicology, ed. Pliska, V., Testa, B. and van de Waterbeemed, H., VCH, Weinheim, Germany, 1996, pp. 311-337.
6. M. H. Abraham and M. Roses, J. Phys. Org. Chem., 1994, 7, 672.
7. M. H. Abraham, H. S. Chada and A. J. Leo, J. Chromatogr. A, 1994, 685, 203.
8. L. C. Tan, P. W. Carr and M. H. Abraham, J. Chromatogr. A, 1996, 752, 1.
9. M. H. Abraham, M. Roses, C. F. Poole and S. K. Poole, J. Phys. Org. Chem., 1997, 10, 358.
10. L. C. Tan and P. W. Carr, J. Chromatogr. A, 1998, 799, 1.
11. M. H. Abraham and J. C. McGowan, Chromatographia, 1987, 23, 243.
12. M. H. Abraham, G. S. Whiting, R. M. Doherty and W. J. Shuely, J. Chem. Soc., Perkin Trans. 2, 1990, 1451.
13. M. H. Abraham, J. Chromatogr., 1993, 644, 95.
14. M. H. Abraham, J. Phys. Org. Chem., 1993, 6, 660.
15. M. H. Abraham, J. Andovian-Haftvan, G. S. Whiting, A. Leo and R. S. Taft, J. Chem. Soc., Perkin Trans. 2, 1994, 1777.
16. M. H. Abraham, H. S. Chada, G. S. Whiting and R. C. Mitchell, J. Pharm. Sci., 1994, 83, 1257.
17. K. G. Miller and C. F. Poole, J. High Resolut. Chromatogr., 1994, 17, 125.
18. D. S. Seibert and C. F. Poole, J. High Resolut. Chromatogr., 1998, in the press.
19. D. S. Seibert and C. F. Poole, Anal. Commun., 1998, 35, 147.
20. D. S. Seibert and C. F. Poole, J. High Resolut. Chromatogr., 1995, 18, 226.
21. D. S. Seibert and C. F. Poole, Chromatographia, 1995, 41, 51.
22. D. S. Seibert, C. F. Poole and M. H. Abraham, Analyst, 1996, 121, 511.
23. D. Bolliet and C. F. Poole, Chromatographia, 1997, 46, 381.
24. D. Bolliet and C. F. Poole, Analyst, 1998, 123, 295.
25. D. Bolliet and C. F. Poole, Anal. Chim. Acta, 1998, 368, 129.
26. J. Li and P. W. Carr, Anal. Chim. Acta, 1996, 334, 239.
27. W. Kiridena and C. F. Poole, Anal. Commun., 1997, 34, 195.
28. W. Kiridena and C. F. Poole, J. Chromatogr. A, 1998, 802, 335.
29. L. R. Snyder, J. J. Kirkland and J. L. Glajch, Practical HPLC Method Development, Wiley, New York, 1997.
30. P. M. J. Coenegracht, A. K. Smilde, H. J. Metting and D. A. Doornbos, J. Chromatogr., 1989, 485, 195.
31. J. A. Cornell, Experiments with Mixtures. Designs, models, and the analysis of mixture data, Wiley, New York, 1990.
32. S. K. Poole and C. F. Poole, Analyst, 1995, 120, 1733.
33. W. Kiridena and C. F. Poole, Chromatographia, in the press.