Abstract
The human blood:air partition coefficients expressed as log
K
blood
, for a set of 91 structurally diverse molecules, were investigated using quantitative structure–property relationships (QSPRs). A successful five-descriptor model with good statistical fitting (
R
2
= 0.93) and predicting capability (
R
CV
2
= 0.86) was established using multiple linear regression (MLR). The model is based on the total energy (
E
), octanol:water partition coefficient (log
P
), polarizability (
α
), molecular weight (
M
), and electrophilicity (
ω
), log
P
is found to be the most important descriptor for predicting log
K
blood
. The obtained QSPR model could be used for predicting the log
K
blood
of volatile organic molecules presented in our study, and further studies would be needed to test additional molecules for external validation.