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:	393
	Name:	Bupirimate
	Description:
	Labels:	Training
	CAS:	41483-43-6
	InChi Code:	InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)

Properties

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

Value	Source or prediction
5.3	experimental value
5.782	Tab2.1: Model with descriptors from DRAGON (Training set)
4.619	Tab2.2: Model with descriptors from PaDEL (Training set)
4.87	Tab2.3: Model from QSPR-THESAURUS (Training set)
5.09	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID6041688	US EPA CompTox Dashboard