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Using the theoretical linear energy solvation energy relationship to correlate and predict nasal pungency thresholds
George R Famini1, Denise Aguiar, Marvin A Payne
1AMSSB-RAS-I, US Army Soldier and Biological Chemical Command, APG, MD 21010, USA. george.famini@sbccom.apgea.army.mil
Journal of Molecular Graphics & Modelling
|February 23, 2002
Abstract:
The theoretical linear solvation energy relationship (TLSER) has been used to correlate and characterize 44 nasal pungency threshold (NPT) values in man with parameters derived from semi-empirical molecular orbital theory. The resulting relationship provides good correlative (R2 > 0.92) and predictive (R2cy > 0.88) capability. In addition, the TLSER parameters are used as a molecular probe to attempt to understand the fundamental properties influencing nasal pungency.