Using quantitative structure activity relationship models to predict an appropriate solvent system from a common solvent system family for countercurrent chromatography separation.
Countercurrent chromatography (CCC) is a form of liquid-liquid chromatography. It works by running one immiscible solvent (mobile phase) over another solvent (stationary phase) being held in a CCC column using centrifugal force. The concentration of compound in each phase is characterised by the partition coefficient (Kd), which is the concentration in the stationary phase divided by the concentration in the mobile phase. When Kd is between approximately 0.2 and 2, it is most likely that optimal separation will be achieved. Having the Kd in this range allows the compound enough time in the column to be separated without resulting in a broad peak and long run time. In this paper we report the development of quantitative structure activity relationship (QSAR) models to predict logKd. The QSAR models use only the molecule's 2D structure to predict the molecular property logKd.
Advanced Bioprocessing Centre, Institute of Environment, Health and Societies, Brunel University, Uxbridge, Middlesex UB8 3PH, UK.
Siân
S
Marsden-Jones
AstraZeneca UK Limited, Alderley Park, Cheshire SK10 4TG, UK.
Nicola
N
Colclough
Advanced Bioprocessing Centre, Institute of Environment, Health and Societies, Brunel University, Uxbridge, Middlesex UB8 3PH, UK.
Ian
I
Garrard
AstraZeneca UK Limited, Alderley Park, Cheshire SK10 4TG, UK.
Neil
N
Sumner
Advanced Bioprocessing Centre, Institute of Environment, Health and Societies, Brunel University, Uxbridge, Middlesex UB8 3PH, UK. Electronic address: svetlana.ignatova@brunel.ac.uk.
Svetlana
S
Ignatova
D002623:Chemistry Techniques, Analytical / Q000379:methods*; D003377:Countercurrent Distribution; D008962:Models, Theoretical; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012997:Solvents / Q000737:chemistry
D012997:Solvents
Centrifugal partition chromatography; Countercurrent chromatography; Method development; Quantitative structure activity relationships (QSAR); Solvent system selection