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:25
Name:Isostearic acid
Description:
Labels:
CAS:
InChi Code:InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)

Properties

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

ValueSource or prediction
4.38

experimental value

4.111765

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

4.250735

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

4.264108

Eq11: Including descriptors for shape (Training set)

Links to External Resources