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:	387
	Name:	Sulfadiazine
	Description:
	Labels:	Training
	CAS:	68-35-9
	InChi Code:	InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)

Properties

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

Value	Source or prediction
4.51	experimental value
4.965	Tab2.1: Model with descriptors from DRAGON (Training set)
4.743	Tab2.2: Model with descriptors from PaDEL (Training set)
4.303	Tab2.3: Model from QSPR-THESAURUS (Training set)
4.67	Tab2.4: CONSENSUS model (Training set)

Links to External Resources

Link	Resource description
DTXSID7044130	US EPA CompTox Dashboard