QSAR modeling of blood:air and tissue:air partition coefficients using theoretical descriptors

Bioorg Med Chem. 2005 Dec 1;13(23):6450-63. doi: 10.1016/j.bmc.2005.06.066. Epub 2005 Oct 3.


Human blood:air, human and rat tissue (fat, brain, liver, muscle, and kidney):air partition coefficients of a diverse set of organic compounds were correlated and predicted using structural descriptors by employing CODESSA-PRO and ISIDA programs. Four and five descriptor regression models developed using CODESSA-PRO were validated on three different test sets. Overall, these models have reasonable values of correlation coefficients (R(2)) and leave-one-out correlation coefficients (R(cv)(2)): R(2) = 0.881-0.983; R(cv)(2) = 0.826-0.962. Calculations with ISIDA resulted in models based on atom/bond sequences involving two to three atoms with statistical parameters that were similar to those of models obtained with CODESSA-PRO (R(2) = 0.911-0.974; R(cv)(2) = 0.831-0.936). A mixed pool of molecular and fragment descriptors did not lead to significant improvement of the models.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adipose Tissue
  • Air*
  • Animals
  • Blood*
  • Brain
  • Humans
  • Kidney
  • Liver
  • Models, Chemical*
  • Muscles
  • Quantitative Structure-Activity Relationship
  • Rats
  • Software