The prediction of Henry's law constant (H) is reviewed. The factors that affect ii are discussed, and parameters modeling these factors are used to develop a quantitative structure-property relationship (QSPR) for the prediction of log H, using a training set of 294 compounds. The QSPR contains terms that model hydrogen bonding ability, polarizability, hydrophobicity, and molecular size, and has r(adj)(2) = 0.874, s = 0.769. it was validated using a separate test set of 48 compounds.
|Title of host publication||QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES -|
|Editors||F Chen, G Schuurmann|
|Place of Publication||PENSACOLA|
|Number of pages||8|
|Publication status||Published - 1997|