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: | 41 | |
|---|---|---|
| Name: | Heptan-2-one | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
Properties
SP: Eye irritation in rabbits and in humans as log(MMAS/P°) and log(1/EIT), respectively i
| Value | Source or prediction |
|---|---|
| -2.68 |
experimental value |
| -2.549867 |
Eq8: Including indicator variable for log(MMAS/P°) or log(1/EIT) (Training set) |
| -2.599043 |
Eq9: Eye irritation in rabbits as log(MMAS/P°), only (Training set) |
| -2.429666 |
Eq11: Including descriptors for shape (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5021916 | US EPA CompTox Dashboard |