Table 3.
Predictions for the validation set. The resistance reduction factors (RF) and the experimental permeability (Kp) values are included wherever available.
| CPE | Predicted Kp (10-3, cm/hr) | Experimental Kp (10-3, cm/hr) | RF = R0/R6 |
|---|---|---|---|
| Resistance set: Predicted Kp value must be lower than 2.0 | |||
| 1,2-dichloropropane* | 4.5 | -- | 3.3 ± 0.8 |
| 1-pentene | 0.5 | -- | 7.0 ± 2.6 |
| 1-pentyne | 0.5 | -- | 3.5 ± 0.3 |
| azelaic acid* | 5.0 | -- | 1.2 ± 0.1 |
| cyclopentane | 0.5 | -- | 3.9 ± 0.1 |
| salicaldehyde | 0.5 | -- | 4.8 ± 0.1 |
| salicylic acid | 1.6 | -- | 5.8 ± 0.4 |
| ethyl acetate | 0.6 | -- | 4.3 ± 0.7 |
| Literature set: Predicted Kp value must be greater than 2.0 | |||
| linoleic acid (6, 55) | 4.0 | -- | -- |
| limonene oxide (19) | 5.0 | -- | -- |
| menthol (19) | 4.5 | -- | -- |
| isopropyl myristate (7) | 4.5 | -- | -- |
| dimethyl acetamide* (7) | 0.5 | -- | -- |
| palmitic acid (55) | 5.4 | -- | -- |
| palmitoleic acid (55) | 4.5 | -- | -- |
| stearic acid (55) | 4.0 | -- | -- |
| linolenic acid (55) | 4.2 | -- | -- |
| limonene* (55) | 0.8 | -- | -- |
| azone (23, 24) | 21.8 | -- | -- |
| dodecyl-L-pyroglutamate (24) | 4.6 | -- | -- |
| Excluded set: Predicted Kp value must be close to experimental Kp value | |||
| 2-methylcyclohexanone | 2.3 | 1.8 ± 0.3 | -- |
| 3-methyl-2-hexanone | 2.0 | 1.6 ± 0.4 | -- |
| 4-hydroxybenzaldehyde | 1.0 | 1.5 ± 0.2 | -- |
| acetanilide | 0.9 | 0.9 ± 0.1 | -- |
| tertbutylacetic acid | 1.8 | 1.5 ± 0.1 | -- |
*
indicates a CPE that has been misclassified by the model