Using Theoretical Descriptors in Structural Activity Relationships. 1. Molecular Volume
Technical rept. Aug 1985-Nov 1986
CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUNDMD
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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 solutesolvent 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.
- Physical Chemistry