TABLE 1.
Caffeine physiologically based pharmacokinetic model evaluation metrics
| Model Scenario | Biometry | Physiology | CYP activity | Percentage in 1.25‐fold range | Percentage in twofold range | GMFE AUC | GMFE V d | RMSE |
|---|---|---|---|---|---|---|---|---|
| Benchmark | ||||||||
| Base model | 45.83 | 92.71 | 1.31 | 1.21 | 1.28 | |||
| Workflow | ||||||||
| Step 1 | X | 57.81 | 93.75 | 1.24 | 1.14 | 1.08 | ||
| Step 2 | X | X | 59.11 | 93.49 | 1.24 | 1.12 | 1.07 | |
| Step 3 | X | X | X | 66.15 | 97.40 | 1.16 | 1.12 | 0.97 |
| Additional analysis | ||||||||
| Additional Analysis 1 | X | 47.14 | 92.45 | 1.31 | 1.21 | 1.30 | ||
| Additional Analysis 2 | X | 64.84 | 97.66 | 1.17 | 1.18 | 1.05 | ||
| Additional Analysis 3 | X | Fit | 89.06 | 98.44 | 1.04 | 1.11 | 0.79 | |
X indicates whether the information was used in the respective step or additional analysis (see also Figure 1).
ABBREVIATIONS: AUC, area under the curve; CYP, cytochrome P450; GMFE, geometric mean fold error; RMSE, root mean square error; V d, volume of distribution.