Chemometric models of template-molecularly imprinted polymer binding

This report provides the first example of the use of chemometrics to describe and predict the extent of template binding to molecularly imprinted polymers. The binding of bupivacaine to imprinted and reference polymers was examined in different solvent mixtures and at various temperatures using equilibrium binding studies. Data were fitted to third-degree equations using partial least-squares regression, resulting in chemometric models describing template binding in this system. The mathematical models demonstrated good correlation (R = 0.72-0.98) and predictive ability (Q = 0.54-0.99), and binding could be described in terms of temperature and dielectric constant. Binding in a nonpolar, aprotic solvent was unaffected by temperature whereas in more polar solvent mixtures temperature had a greater influence. This was explained by changes in the balance between electrostatic and hydrophobic interactions. Moreover, the results demonstrate that temperature has a greater influence on the nonspecific portion of binding, particularly in water-containing solvent mixtures.