Collect. Czech. Chem. Commun. 1999, 64, 1727-1747

Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient

George R. Faminia, Dalia Benyaminb, Christina Kimb, Rattiporn Veerawatb and Leland Y. Wilsonb,*

a U.S. Army Soldier and Biological and Chemical Command, Aberdeen Proving Ground, MD 20100, U.S.A.
b Chemistry Department, La Sierra University, Riverside, CA 92515, U.S.A.


Theoretical linear solvation energy relationships (TLSER) combine computational molecular parameters with the linear solvation energy relationship (LSER) of Kamlet and Taft to characterize and predict properties of compounds. This paper examines the correlation of the gas-water equilibrium constant for 423 compounds with the TLSER parameters. Also, it describes new parameters designed to improve the TLSER information content.

Keywords: Correlation analysis; QSAR; QSPR; LSER; LFER; Distribution coefficient; Henry's law; Molecular modeling.