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:85
Name:Toluene
Description:
Labels:Training, Benzenes, Nonpolar_narcotics
CAS:108-88-3
InChi Code:InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

Properties

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

ValueSource or prediction
0.56

experimental value

0.594

Tab4a: Baseline model (Training)

0.742

Tab4b: Main model (Training)

0.865

Tab4c: Response surface model (Training)

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