Abraham, M. H.; Hassanisadi, M.; Jalali-Heravi, M.; Ghafourian, T.; Cain, W. S.; Cometto-Muniz, J. E. Draize Rabbit Eye Test Compatibility with Eye Irritation Thresholds in Humans: A Quantitative Structure-Activity Relationship Analysis. Toxicol. Sci. 2003, 76, 2, 384-391.
Compound
| ID: | 63 | |
|---|---|---|
| Name: | Diethylaminopropionitrile | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H14N2/c1-4-9(5-2)7(3)6-8/h7H,4-5H2,1-3H3 |
Properties
SP: Eye irritation in rabbits and in humans as log(MMAS/P°) and log(1/EIT), respectively i
| Value | Source or prediction |
|---|---|
| -0.83 |
experimental value |
| -1.237758 |
Eq8: Including indicator variable for log(MMAS/P°) or log(1/EIT) (Training set) |
| -1.279565 |
Eq9: Eye irritation in rabbits as log(MMAS/P°), only (Training set) |
| -1.034693 |
Eq11: Including descriptors for shape (Training set) |