10967/106 - QDB Compounds

QsarDB Repository

Aruoja, V.; Moosus, M.; Kahru, A.; Sihtmäe, M.; Maran, U. Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata. Chemosphere 2014, 96, 23-32

Compound

ID:78
Name:iso-Butanol
Description:
Labels:Training, Alkanes_alcohols, Nonpolar_narcotics
CAS:78-83-1
InChi Code:InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

Properties

pEC50: 72-h Algal toxicity as log(1/EC50) [log(L/mmol)]

ValueSource or prediction
-1.36

experimental value

-1.133

Tab4a: Baseline model (Training)

-1.225

Tab4b: Main model (Training)

-1.285

Tab4c: Response surface model (Training)