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:57
Name:Methoxyethyl acrylate
Description:
Labels:
CAS:
InChi Code:InChI=1S/C6H10O3/c1-4-6(7)9-5(2)8-3/h4-5H,1H2,2-3H3

Properties

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

ValueSource or prediction
-2.1

experimental value

-1.942911

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

-1.979591

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

-1.785467

Eq11: Including descriptors for shape (Training set)