Abstract
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.