PBPK parameters for the compounds considered.

The table lists the PBPK model parameters for CFDA SE, midazolam, and spiramycin used in our simulations, including literature sources. Molecular weight MW, fraction unbound and lipophilicity are used to calculate the partition coefficients and permeabilities used in the PBPK models. The physicochemical compound parameters were fine-tuned with respect to initial literature values by comparing PBPK simulation results to experimental PK data. Likewise, parameters , , and quantifying turnover in the metabolization terms were fitted to experimental PK data during model establishment.
* estimated.
†chemformatic prediction.
‡computed from the PBPK distribution model [38] based on MW, , and .
§fine-tuned from literature values during model establishment with respect to experimental PK data.
¶fitted during model establishment with respect to experimental PK data.
∥unused in the experimental setting [32] without RBC.
** adjusted later for the experimental setting [32].