title: 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.
authors.affiliation: Center for Heterocyclic Compounds, Department of Chemistry, University of Florida, Gainesville, FL 32611, USA. katritzky@chem.ufl.edu
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
authors.forename: Dimitar A
authors.initials: DA
authors.lastname: Dobchev
authors.forename: Evrim
authors.initials: E
authors.lastname: Hür
authors.forename: Dan C
authors.initials: DC
authors.lastname: Fara
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
mesh_terms: D006801:Humans; D008895:Milk, Human / Q000378:metabolism*; D010599:Pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics