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:401
Name:Flonicamid
Description:
Labels:Training
CAS:158062-67-0
InChi Code:InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)

Properties

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

ValueSource or prediction
3.36

experimental value

3.71

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

3.696

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

4.086

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

3.831

Tab2.4: CONSENSUS model (Training set)

Links to External Resources