Abstract
A QSAR treatment has been applied to a data set consists of 100 various drugs to relate the milk to plasma concentration ratio with theoretical molecular descriptors. The treatment using
codessa pro descriptors leads to a seven-parameter model with
R
2
=
0.791 and cross-validated
R
ev
2
=
0.758
.
A satisfactory model is developed using
codessa pro for the correlation and prediction of milk to plasma concentration ratios (
M/P ratio) for diverse pharmaceuticals. A set of experimentally derived
M/P ratio values were collected from the literature for 115 widely used pharmaceuticals. The experimental logarithmic
M/P ratios were tested with more than 850 theoretical molecular descriptors including constitutional, topological, geometrical, quantum chemical, thermodynamic, and electrostatic types. Based on the data set, for 100 commonly used drugs, a seven-parameter QSAR model was derived that shows a satisfactory (
R
2
=
0.791) correlation between predicted and observed values of log
(
M/P) ratio.