A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents

A phenomenological study of solubility has been conducted using a combination of quantitative structure−property relationship (QSPR) and principal component analysis (PCA). A solubility database of 4540
experimental data points was used that utilized available experimental data into a matrix of 154 solvents
times 397 solutes. Methodology in which QSPR and PCA are combined was developed to predict the missing
values and to fill the data matrix. PCA on the resulting filled matrix, where solutes are observations and
solvents are variables, shows 92.55% of coverage with three principal components. The corresponding
transposed matrix, in which solvents are observations and solutes are variables, showed 62.96% of coverage
with four principal components.