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:53
Name:Octan-1-ol
Description:
Labels:
CAS:
InChi Code:InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

Properties

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

ValueSource or prediction
-0.39

experimental value

-1.029026

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

-0.907987

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

-0.8584

Eq11: Including descriptors for shape (Training set)

Links to External Resources