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:	397
	Name:	Forchlorfenuron
	Description:
	Labels:	Training
	CAS:	68157-60-8
	InChi Code:	InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)

Properties

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

Value	Source or prediction
4.88	experimental value
4.57	Tab2.1: Model with descriptors from DRAGON (Training set)
4.686	Tab2.2: Model with descriptors from PaDEL (Training set)
4.881	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.712	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID1034634	US EPA CompTox Dashboard