QSPR treatment of rat blood:air, saline:air and olive oil:air partition coefficients using theoretical molecular descriptors.
A QSPR treatment has been applied to a data set that consists of 100 diverse organic compounds to relate the logarithmic function of rat blood:air, saline:air and olive oil:air partition coefficients (denoted by log K(b:a), log K(s:a), and log K(o:a), respectively), with theoretical molecular and fragment descriptors. Three QSPR models with squared correlation coefficients of 0.881, 0.926, and 0.922, respectively, were obtained. The verification of the predictive power of these models on a test set of 33 organic chemicals that were not included in the training set gave satisfactory squared correlation coefficients: 0.791 for rat blood:air, 0.794 for saline:air and 0.846 for olive oil:air.
Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611-17200, USA. katritzky@chem.ufl.edu
Alan R
AR
Katritzky
Minati
M
Kuanar
Dan C
DC
Fara
Mati
M
Karelson
William E
WE
Acree
D000818:Animals; D015824:Blood-Air Barrier / Q000378:metabolism*; D008962:Models, Theoretical; D000069463:Olive Oil; D010938:Plant Oils / Q000493:pharmacokinetics*; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D051381:Rats; D012965:Sodium Chloride / Q000493:pharmacokinetics*; D012995:Solubility
D000069463:Olive Oil; D010938:Plant Oils; D012965:Sodium Chloride