A general treatment of solubility 4. Description and analysis of a PCA model for ostwald solubility coefficients

J Chem Inf Model. 2010 Jul 26;50(7):1275-83. doi: 10.1021/ci1000828.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Principal Component Analysis*
  • Quantitative Structure-Activity Relationship
  • Solubility
  • Solvents / chemistry*

Substances

  • Solvents