Abstract
The human blood:air partition coefficients expressed as log Kblood, 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 (R2 = 0.93) and predicting capability (RCV2 = 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 Kblood. The obtained QSPR model could be used for predicting the log Kblood of volatile organic molecules presented in our study, and further studies would be needed to test additional molecules for external validation.
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