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:31
Name:Isotetradecanol
Description:
Labels:
CAS:
InChi Code:InChI=1S/C14H30O/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h14-15H,3-13H2,1-2H3

Properties

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

ValueSource or prediction
1.26

experimental value

1.177375

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

1.216185

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

1.386092

Eq11: Including descriptors for shape (Training set)