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:	391
	Name:	Pirimicarb
	Description:
	Labels:	Training
	CAS:	23103-98-2
	InChi Code:	InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

Properties

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

Value	Source or prediction
3.23	experimental value
4.212	Tab2.1: Model with descriptors from DRAGON (Training set)
3.836	Tab2.2: Model with descriptors from PaDEL (Training set)
3.561	Tab2.3: Model from QSPR-THESAURUS (Training set)
3.87	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID1032569	US EPA CompTox Dashboard