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Principal Component Analysis of Partition Coefficients in Different Solvent Systems

Dove, Stefan ; Franke, R. ; Kühne, R.



Abstract

A simple model was derived from a principal component anal. (PCA) of partition coeffs. The equation contains a hydrophobic fragmental const. obtainable from PCA, which represents an av. effect of lipophilic and hydrophilic fragments on the hydrophobicity of the solutes in several solvent/water systems, and a term reflecting the quant. correction of hydrophobicity, dependent on the H bonding ...

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