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:36
Name:simazine
Description:
Labels:
CAS:122-34-9
InChi Code:InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)

Properties

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

ValueSource or prediction
-3.33

experimental value

-3.69

QSAR: Model for Daphnia toxicity (Tarining set)