10967/229 - QDB Compounds

QsarDB Repository

Tulp, I.; Tamm, T.; Karelson, G.; Dobchev, D.; Martin, D.; Tämm, K.; Savchenko, D.; Jänes, J.; Härk, E.; Kreegipuu, A.; Karelson, M. QSAR for acute toxicity to Daphnia magna. Q13-31-0060. 2010.

Compound

ID:166
Name:isophorone
Description:
Labels:
CAS:78-59-1
InChi Code:InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

Properties

logLC50: 48-h Daphnia toxicity as log(LC50) [mol/L]

ValueSource or prediction
-3.06

experimental value

-3.87

QSAR: Model for Daphnia toxicity (Tarining set)