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:	394
	Name:	Flurprimidol
	Description:
	Labels:	Training
	CAS:	56425-91-3
	InChi Code:	InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3

Properties

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

Value	Source or prediction
5.57	experimental value
4.571	Tab2.1: Model with descriptors from DRAGON (Training set)
4.564	Tab2.2: Model with descriptors from PaDEL (Training set)
5.127	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.754	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID3024108	US EPA CompTox Dashboard