Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

	ID:	39
	Name:	5-[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonamido]-1H-1,2,4-triazole-3-carboxylic acid
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-({[2-(2,2-difluoroethoxy)-6-(trifluoromethyl)phenyl]sulfonyl}amino)-1H-1,2,4-triazole-5-carboxylic acid
	Labels:
	CAS:
	InChi Code:	InChI=1S/C12H9F5N4O5S/c13-7(14)4-26-6-3-1-2-5(12(15,16)17)8(6)27(24,25)21-11-18-9(10(22)23)19-20-11/h1-3,7H,4H2,(H,22,23)(H2,18,19,20,21)

Properties

M21.pEC50: 72-h Algal toxicity as log(1/EC50) [-log(mol/L)]

Value	Source or prediction
4.62	experimental value
5.2427	Tab2.Model_21: (B)TAZ P. subcapitata EC50 (Training set)

M22.pEC50: Daphnia toxicity as log(1/EC50) [-log(mol/L)]

Value	Source or prediction
3.62	experimental value
3.6497	Tab2.Model_22: (B)TAZ D.magna EC50 (Training set)