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:23
Name:1,5-Dimethylcyclooctadiene
Description:
Labels:
CAS:
InChi Code:InChI=1S/C10H16/c1-9-5-3-7-10(2)8-4-6-9/h3,5,7,9H,4,6,8H2,1-2H3

Properties

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

ValueSource or prediction
-2.9

experimental value

-3.003476

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

-3.111788

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

-2.754711

Eq11: Including descriptors for shape (Training set)