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:	5
	Name:	(1R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Triadimefon
	Labels:
	CAS:	43121-43-3
	InChi Code:	InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m1/s1

M2.logKoc: Soil sorption coefficient as log(Koc) i

Value	Source or prediction
2.61	experimental value
2.947	Tab2.Model_2: logKoc (Training set)

M17.logKow: The octanol-water partition coefficient as log(Kow)

Value	Source or prediction
2.77	experimental value
3.3248	Tab2.Model_17: (B)TAZ logKow (Training set)

M18.MP: Melting point [°C]

Value	Source or prediction
82	experimental value
68.1754	Tab2.Model_18: (B)TAZ melting point (Training set)

M19.logSw: Water solubility as log(Sw) [log(mg/L)]

Value	Source or prediction
1.854	experimental value
1.7712	Tab2.Model_19: (B)TAZ solubility in water (Training set)

M20.logVP: Vapor pressure as log(VP) [log(mm Hg)]

Value	Source or prediction
-7.82	experimental value
-9.1274	Tab2.Model_20: (B)TAZ vapor pressure (Training set)

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

Value	Source or prediction
5.16	experimental value
4.6647	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
4.61	experimental value
4.354	Tab2.Model_22: (B)TAZ D.magna EC50 (Training set)

M23.pLC50: 96-h Rainbow trout toxicity as log(1/LC50) [-log(mol/L)]

Value	Source or prediction
4.86	experimental value
4.9129	Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set)