Chapter 11 - Recent advances in quantitative structure–retention relationships

Abstract

Abstract Chemical compounds are obtained for their desired properties, which are chemical, physical or biological. To rationally guide search for compounds of the required properties, the quantitative structure–property relationships (QSPR) could be of utmost practical value. Alas, if chemists are much successful in predicting the courses of chemical reaction, and hence the structures of specific reaction products, it is not easy for them to get reliable predictions of compound properties. Actually, if we succeed in deriving reliable QSPR, we would achieve a kind of chemical ‘Theory of Everything’. A property which is well-measurable, reproducible and readily obtainable for quite large numbers of chemical structures is chromatographic retention parameter. Therefore, quantitative structure–retention relationship (QSRR), where R (chromatographic retention) stands for P (property), appears extraordinarily promising in exercising theory and practice of modelling of diverse properties of chemicals and to design appropriate structures. Studies on QSRR require knowledge and skill in separation sciences, combined with structural chemistry and proficiency in computer-assisted data processing based on chemometrics. In this chapter, the basic knowledge on QSRR has been presented and examples discussed critically from the point of view of importance for optimization of chromatographic separation of defined structurally analytes, for modelling interactions of xenobiotics with biomacromolecules and for rational design of drug candidates.