A quantitative property-property relationship (QPPR) approach to estimate in vitro tissue-blood partition coefficients of organic chemicals in rats and humans

Arch Toxicol. 1997;72(1):17-25. doi: 10.1007/s002040050463.

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.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • 1-Octanol / chemistry
  • Adipose Tissue / chemistry
  • Algorithms
  • Animals
  • Brain Chemistry
  • Humans
  • Hydrocarbons / blood
  • Hydrocarbons / chemistry*
  • Liver / chemistry
  • Models, Biological
  • Muscles / chemistry
  • Rats
  • Water / chemistry
  • Xenobiotics / blood
  • Xenobiotics / chemistry*

Substances

  • Hydrocarbons
  • Xenobiotics
  • Water
  • 1-Octanol