QSPR study of the Henry's Law constant for hydrocarbons
We establish a QSPR inodel between the Henry's Law constant in the air - water system and the molecular structure of 150 aliphatic hydrocarbons. The simultaneous linear regression analyzes on 1086 numerical descriptors reflecting topological, geometrical, and electronic aspects lead to a seven parameter equation that, when compared to previously reported models, exhibits good calibration and cross-validated parameters: R=0.996, R(1 - 10% - o)=0.997. As a realistic application, we employ this relationship to estimate the partition coefficient for 39 non-yet measured chemicals. Crown Copyright (c) 2007 Published by Elsevier B.V. All rights reserved.
henry's law constant qspr theory molecular descriptors multivariable regression analysis replacement method