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:	395
	Name:	Chlorsulfuron
	Description:
	Labels:	Training
	CAS:	64902-72-3
	InChi Code:	InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19)

Properties

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

Value	Source or prediction
6.72	experimental value
6.389	Tab2.1: Model with descriptors from DRAGON (Training set)
6.172	Tab2.2: Model with descriptors from PaDEL (Training set)
6.072	Tab2.3: Model from QSPR-THESAURUS (Training set)
6.211	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID7023980	US EPA CompTox Dashboard