Abstract
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.
Original language | English |
---|---|
Title of host publication | QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS IN ENVIRONMENTAL SCIENCES - |
Editors | F Chen, G Schuurmann |
Place of Publication | PENSACOLA |
Publisher | SETAC Press |
Pages | 135-142 |
Number of pages | 8 |
Volume | VII |
ISBN (Print) | 1-880611-23-6 |
Publication status | Published - 1997 |