Using Theoretical Descriptors in Structural Activity Relationships. 1. Molecular Volume
George R. Famini · 1988
Quantitative Structure Activity Relationships (QSAR) have been used successfully in the past to develop predictive equations for a variety of physical and biological properties. A subset of QSAR, Linear Solvation Energy Relationships (LSER), have been used by Kamlet and Taft to predict and correlate over 100 solute/solvent related properties. A major difficulty with LSER is the use of empirically derived descriptors. The use of theoretically determined molecular volumes in place of empirically determined molar volume in LSER equations is discussed. Keywords: Reaction kinetics; Physical properties, Mathematical models, Predictions, Chemical properties.