10967/133 - QDB Compounds

QsarDB Repository

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:34
Name:4-Methylpentan-2-one
Description:
Labels:
CAS:
InChi Code:InChI=1/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3

Properties

SP: Eye irritation in rabbits and in humans as log(MMAS/P°) and log(1/EIT), respectively i

ValueSource or prediction
-3.73

experimental value

-3.128214

Eq8: Including indicator variable for log(MMAS/P°) or log(1/EIT) (Training set)

-3.163359

Eq9: Eye irritation in rabbits as log(MMAS/P°), only (Training set)

-3.087995

Eq11: Including descriptors for shape (Training set)

Links to External Resources