title: Partitioning of polar and non-polar neutral organic chemicals into human and cow milk.
abstract: The aim of this work was to develop a predictive model for milk/water partition coefficients of neutral organic compounds. Batch experiments were performed for 119 diverse organic chemicals in human milk and raw and processed cow milk at 37°C. No differences (<0.3 log units) in the partition coefficients of these types of milk were observed. The polyparameter linear free energy relationship model fit the calibration data well (SD=0.22 log units). An experimental validation data set including hormones and hormone active compounds was predicted satisfactorily by the model. An alternative modelling approach based on log K(ow) revealed a poorer performance. The model presented here provides a significant improvement in predicting enrichment of potentially hazardous chemicals in milk. In combination with physiologically based pharmacokinetic modelling this improvement in the estimation of milk/water partitioning coefficients may allow a better risk assessment for a wide range of neutral organic chemicals.
authors.affiliation: Helmholtz Centre for Environmental Research UFZ, Permoserstr. 15, D-04318 Leipzig, Germany.
authors.forename: Anett
authors.initials: A
authors.lastname: Geisler
authors.forename: Satoshi
authors.initials: S
authors.lastname: Endo
authors.forename: Kai-Uwe
authors.initials: KU
authors.lastname: Goss
mesh_terms: D000818:Animals; D002417:Cattle; D004781:Environmental Exposure / Q000032:analysis / Q000706:statistics & numerical data; D015386:Hazardous Substances / Q000032:analysis / Q000378:metabolism*; D006801:Humans; D008892:Milk / Q000737:chemistry / Q000378:metabolism*; D008895:Milk, Human / Q000378:metabolism*; D008954:Models, Biological; D008956:Models, Chemical; D009930:Organic Chemicals / Q000032:analysis / Q000737:chemistry / Q000378:metabolism*
chemical_list: D015386:Hazardous Substances; D009930:Organic Chemicals