| Title: | A quantitative property-property relationship (QPPR) approach to estimate in vitro tissue-blood partition coefficients of organic chemicals in rats and humans |
| Author(s): | DeJongh J; Verhaar HJ; Hermens JL; |
| Address: | "Research Institute of Toxicology, Utrecht, The Netherlands" |
| ISSN/ISBN: | 0340-5761 (Print) 0340-5761 (Linking) |
| Abstract: | "The present study describes quantitative property-property relationships (QPPRs) for the partitioning of organic chemicals between blood and tissue homogenates from both rats and humans. The n-octanol/water partition coefficient (K[ow]) is used as a non-biological descriptor. QPPRs for human tissue-blood partition coefficients (PCs) were derived from a dataset of 24 volatile organic compounds in blood, liver, muscle, fat, kidney and brain tissue homogenates. QPPRs were also derived for the PCs of rat tissues, using a dataset of 42 volatile organic compounds in blood, liver, muscle and fat tissue homogenates. These QPPRs were evaluated using a test set of 10 compounds for human tissues and a test set of 14 compounds for rat tissues. For both human and rat test sets, it was generally observed that most estimated PCs were within a range of 50-200% of their experimental values. The present approach is concluded to offer a rapid means for the estimation of tissue-blood PCs of compounds on the basis of K(ow) values. In addition, indications for a possible role of tissue components other than lipid and water in the tissue-blood partitioning process of compounds were observed from the calibration results of the model" |
| Keywords: | "1-Octanol/chemistry Adipose Tissue/chemistry Algorithms Animals Brain Chemistry Humans Hydrocarbons/blood/*chemistry Liver/chemistry Models, Biological Muscles/chemistry Rats Water/chemistry Xenobiotics/blood/*chemistry;" |
| Notes: | "MedlineDeJongh, J Verhaar, H J Hermens, J L eng Comparative Study Research Support, Non-U.S. Gov't Germany 1997/01/01 Arch Toxicol. 1997; 72(1):17-25. doi: 10.1007/s002040050463" |
