Predicting retention in reverse-phase liquid chromatography at different mobile phase compositions and temperatures by using the solvation parameter model.

The prediction capability of the solvation parameter model in reverse-phase liquid chromatography at different methanol-water mobile phase compositions and temperatures was investigated. By using a carefully selected set of solutes, the training set, linear relationships were established through regression equations between the logarithm of the solute retention factor, logk, and different solute parameters. The coefficients obtained in the regressions were used to create a general retention model able to predict retention in an octadecylsilica stationary phase at any temperature and methanol-water composition. The validity of the model was evaluated by using a different set (the test set) of 30 solutes of very diverse chemical nature. Predictions of logk values were obtained at two different combinations of temperature and mobile phase composition by using two different procedures: (i) by calculating the coefficients through a mathematical linear relationship in which the mobile phase composition and temperature are involved; (ii) by using a general equation, obtained by considering the previous results, in which only the experimental values of temperature and mobile phase composition are required. Predicted logk values were critically compared with the experimental values. Excellent results were obtained considering the diversity of the test set.

[1]  J. M. Padró,et al.  Predicting the partitioning of biological compounds between room-temperature ionic liquids and water by means of the solvation-parameter model , 2011, Analytical and bioanalytical chemistry.

[2]  C. Castells,et al.  Fast RPLC analysis of pharmaceutical compounds at intermediate temperatures by using a conventional instrument. , 2010, Journal of separation science.

[3]  Michael H. Abraham,et al.  Scales of solute hydrogen-bonding: their construction and application to physicochemical and biochemical processes , 2010 .

[4]  A. Jouyban,et al.  Modeling the effects of different mobile phase compositions and temperatures on the retention of various analytes in HPLC. , 2009, Journal of separation science.

[5]  C. Poole,et al.  Determination of solute descriptors by chromatographic methods. , 2009, Analytica chimica acta.

[6]  S. Bocian,et al.  Excess Adsorption of Commonly Used Organic Solvents from Water on Nonend-Capped C18-Bonded Phases in Reversed-Phase Liquid Chromatography , 2009 .

[7]  E. Bosch,et al.  Retention models for ionizable compounds in reversed-phase liquid chromatography: effect of variation of mobile phase composition and temperature. , 2009, Journal of chromatography. A.

[8]  K. Papachristos,et al.  Modeling the combined effect of temperature and organic modifier content on reversed-phase chromatographic retention. Effectiveness of derived models in isocratic and isothermal mode retention prediction. , 2008, Journal of chromatography. A.

[9]  C. Poole,et al.  System Maps for RP-LC on an Octadecylsiloxane-Bonded Silica Stationary Phase (SunFire C18) , 2008 .

[10]  S. Bocian,et al.  Comparison of Solvent Adsorption on Chemically Bonded Stationary Phases in RP-LC , 2008 .

[11]  G. Ciesla,et al.  Temperature—the Tool in Separation of Alkaloids by RP‐HPLC , 2007 .

[12]  Peter W Carr,et al.  The chemical interpretation and practice of linear solvation energy relationships in chromatography. , 2006, Journal of chromatography. A.

[13]  C. Poole,et al.  Contribution of Steric Repulsion to Retention on an Octadecylsiloxane-Bonded Silica Stationary Phase in Reversed-Phase Liquid Chromatography , 2005 .

[14]  M. Abraham,et al.  Characterisation of the water/o-nitrophenyl octyl ether system in terms of the partition of nonelectrolytes and of ions. , 2005, Physical chemistry chemical physics : PCCP.

[15]  C. Poole,et al.  Effect of solvent strength and temperature on retention for a polar-endcapped, octadecylsiloxane-bonded silica stationary phase with methanol-water mobile phases. , 2004, Journal of chromatography. A.

[16]  C. Poole,et al.  Insights into the retention mechanism of neutral organic compounds on polar chemically bonded stationary phases in reversed-phase liquid chromatography. , 2004, Journal of chromatography. A.

[17]  E. Bosch,et al.  Effect of temperature on the chromatographic retention of ionizable compounds. I. Methanol-water mobile phases. , 2004, Journal of chromatography. A.

[18]  E. Bosch,et al.  Influence of mobile phase acid-base equilibria on the chromatographic behaviour of protolytic compounds. , 2002, Journal of chromatography. A.

[19]  P. Carr,et al.  Comparative study of the linear solvation energy relationship, linear solvent strength theory, and typical-conditions model for retention prediction in reversed-phase liquid chromatography. , 2002, Journal of chromatography. A.

[20]  C. Poole,et al.  Column selectivity from the perspective of the solvation parameter model. , 2002, Journal of chromatography. A.

[21]  L. Snyder,et al.  Column selectivity in reversed-phase liquid chromatography I. A general quantitative relationship. , 2002, Journal of chromatography. A.

[22]  J. R. Torres-Lapasió,et al.  Prediction of the retention in reversed-phase liquid chromatography using solute-mobile phase-stationary phase polarity parameters. , 2002, Journal of chromatography. A.

[23]  E. Bosch,et al.  Retention of ionizable compounds on high-performance liquid chromatography XI. Global linear solvation energy relationships for neutral and ionizable compounds. , 2002, Journal of chromatography. A.

[24]  T. Greibrokk,et al.  Temperature effects on retention in reversed phase liquid chromatography , 2001 .

[25]  R Kaliszan,et al.  Molecular mechanism of retention in reversed-phase high-performance liquid chromatography and classification of modern stationary phases by using quantitative structure-retention relationships. , 1999, Journal of chromatography. A.

[26]  S. Rutan,et al.  Comparative study of hydrocarbon, fluorocarbon, and aromatic bonded RP-HPLC stationary phases by linear solvation energy relationships. , 1999, Analytical chemistry.

[27]  P. Carr,et al.  Global linear solvation energy relationships for retention prediction in reversed-phase liquid chromatography , 1999 .

[28]  M. Abraham,et al.  Recommendations for the determination of selectivity in micellar electrokinetic chromatography , 1998 .

[29]  L. Snyder,et al.  Combined use of temperature and solvent strength in reversed-phase gradient elution. III. Selectivity for ionizable samples as a function of sample type and pH , 1996 .

[30]  L. Snyder,et al.  Combined use of temperature and solvent strength in reversed-phase gradient elution II. Comparing selectivity for different samples and systems , 1996 .

[31]  L. Snyder,et al.  Combined use of temperature and solvent strength in reversed-phase gradient elution. IV. Selectivity for neutral (non-ionized) samples as a function of sample type and other separation conditions , 1996 .

[32]  L. Snyder,et al.  Combined use of temperature and solvent strength in reversed-phase gradient elution. I. Predicting separation as a function of temperature and gradient conditions. , 1996, Journal of chromatography. A.

[33]  Harpreet S. Chadha,et al.  Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler. , 1994, Journal of pharmaceutical sciences.

[34]  P. Carr,et al.  Gas Chromatographic Study of Solute Hydrogen Bond Basicity , 1992 .

[35]  C. Poole,et al.  Influence of solute size and the non-polar interaction term on the selection of test solutes for the classification of stationary phase selectivity in gas chromatography , 1991 .

[36]  Jennifer L. Jones,et al.  Solvatochromic studies of stationary phases on thin-layer chromatographic plates , 1991 .

[37]  P. Carr,et al.  Study of partition models in reversed-phase liquid chromatography based on measured mobile phase solute activity coefficients , 1990 .

[38]  J. Harris,et al.  Heterogeneity of reversed-phase chromatographic surfaces: quenching of sorbed pyrene fluorescence , 1987 .

[39]  R. Taft,et al.  Study of temperature and mobile-phase effects in reversed-phase high-performance liquid chromatography by the use of the solvatochromic comparison method. , 1986, Analytical chemistry.

[40]  C. Lochmüller,et al.  An examination of chemically-modified silica surfaces using fluorescence spectroscopy , 1981 .

[41]  C. Horváth,et al.  Mobile phase effects in reversed-phase chromatography : II. Acidic amine phosphate buffers as eluents , 1979 .

[42]  D. Bolliet.  Influence of temperature on retention and selectivity in reversed phase liquid chromatography , 1998 .

[43]  Michael H. Abraham,et al.  Hydrogen bonding. Part 7. A scale of solute hydrogen-bond acidity based on log K values for complexation in tetrachloromethane , 1989 .