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: | 75 | |
|---|---|---|
| Name: | Hexyl acetate | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 |
Properties
SP: Eye irritation in rabbits and in humans as log(MMAS/P°) and log(1/EIT), respectively i
| Value | Source or prediction |
|---|---|
| -2.41 |
experimental value |
| -2.848439 |
Eq8: Including indicator variable for log(MMAS/P°) or log(1/EIT) (Training set) |
| -2.742752 |
Eq11: Including descriptors for shape (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID6022006 | US EPA CompTox Dashboard |