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:8
Name:3-Methylhexane
Description:
Labels:
CAS:
InChi Code:InChI=1/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

Properties

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

ValueSource or prediction
-5.06

experimental value

-4.93446

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

-5.047648

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

-4.791249

Eq11: Including descriptors for shape (Training set)

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