QSPR Molecular Approach for Estimating Henry’s Law Constants of Pure Compounds in Water at Ambient Conditions

In this article, we present a comprehensive quantitative
structure–property
relationship (QSPR) to estimate the Henry’s law constant (H) of pure compounds in water at ambient conditions. This
relationship is a multilinear equation containing eight chemical-structure-based
parameters. The parameters were selected by the genetic algorithm
multivariate linear regression (GA-MLR) method using more than 3000
molecular descriptors. The squared correlation coefficient of the
model (R2) over 1954 pure compounds is
equal to 0.983 (logarithmic-based data). Therefore, the model is comprehensive
and accurate enough to be used to predict the Henry’s law constants
of various compounds in water.