QSAR treatment of drugs transfer into human breast milk

Abstract

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.