10967/182 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Roy, P. P.; Kovarich, S.; Yap, C. W.; Papa, E. QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae. Molecular Informatics 2012, 31, 817–835.

Compound

ID:10
Name:1H-1,2,4-Triazole
Description:
Labels:Training
CAS:288-88-0
InChi Code:InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

Properties

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

ValueSource or prediction
3.93

experimental value

3.342

Tab2.1: Model with descriptors from DRAGON (Training set)

3.505

Tab2.2: Model with descriptors from PaDEL (Training set)

3.096

Tab2.3: Model from QSPR-THESAURUS (Training set)

3.314

Tab2.4: CONSENSUS model (Training set)

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