Table 2.
Overview of simulations
| Chemical | Scenario A (animal study scenario) | Scenario B | Scenario A occluded | Scenario A non-occluded | Scenario A neat application | Scenario A 1:1 (v/v) water dilution | Scenario A 1:9 (v/v) water dilution | ||
|---|---|---|---|---|---|---|---|---|---|
| Dose 1 | Dose 2 | Dose 3 | |||||||
| BR | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ (b) | ✓ (b) | ✓ | ✓ |
| CAP | ✓ | ×(a) | ×(a) | ✓ | ✓ (b) | ✓ | ✓ (b) | ✓ | ✓ |
| DGMME | ✓ | ✓ | ✓ | ✓ | ✓ (b) | ✓ | ✓ (b) | ✓ | ✓ |
| DGMBE | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ (b) | ✓ | Different water dilutions (c) | |
| DMF | ✓ | ✓ | ✓ | ✓ | ✓ (b) | ✓ | ✓ (b) | ✓ | ✓ |
| 2-EH | ✓ | ✓ | ✓ | ✓ | ✓ (b) | ✓ | ✓ (b) | ✓ | ✓ |
| MPA | ✓ | ✓ | × | ✓ | ✓ (b) | ✓ | ✓ (b) | ✓ | ✓ |
| 2-ME | ✓ | × | × | ✓ | ✓ (b) | ✓ | ✓ (b) | ✓ | ✓ |
| TGA | ✓ | ✓ | ✓ | ✓ | ✓ | ✓ (b) | ✓ | Ethanol-water dilution (d) | |
Scenario A refers to the daily exposure scenario and application condition implemented in each animal study. Scenario B is identical to scenario A but, when applicable, without the daily removal step. The next four scenarios are identical to scenario A but with one change in the application conditions with respect to occlusion and the presence of a vehicle. Depending on scenario A, occlusion is replaced by non-occlusion and neat application is replaced by application in a water vehicle, or vice-versa.
×: No further doses in animal studies.
(a) Different applied animal doses in mg/kg/day and areas of application [cm2] yield one applied dose in μg/cm2/day.
(b) These application conditions are the same as in Scenario A (animal study scenario).
(c) DGMBE was applied in a 3 mL/kg water vehicle at each dose used in Scenario A (animal study scenario).
(d) TGA was applied in a 1:1 (v/v) ethanol (95%) – water vehicle in Scenario A (animal study scenario).