A general treatment of solubility 4. Description and analysis of a PCA model for ostwald solubility coefficients.
Principal component analysis (PCA) of a large data matrix (153 solvents x 396 solutes) for Ostwald solubility coefficients (log L) resulted in a two-component model covering 98.6% of the variability. Analysis of the principal components exposed the structural characteristics of solutes and solvents that codify interactions which determine the behavior of a chemical in the surrounding media. The pattern revealed by PCA analysis distinguishes solutes according to the molecular size, functional groups, and electrostatic interactions, such as polarity and hydrogen-bonding donor and acceptor properties.
Tulp
Indrek
I
Institute of Chemistry, University of Tartu, 14A Ravila, Tartu 50411, Estonia.
Dobchev
Dimitar A
DA
Katritzky
Alan R
AR
Acree
William
W
Maran
Uko
U
D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D012997:Solvents / Q000737:chemistry*
D012997:Solvents