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:	9
	Name:	1-{[(2S,4S)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Propiconazole
	Labels:
	CAS:	60207-90-1
	InChi Code:	InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3/t12-,15+/m0/s1

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

Value	Source or prediction
3.39	experimental value
3.561	Tab2.Model_2: logKoc (Training set)

M5.logHLn: Biotransformation half-lives in fish

Value	Source or prediction
0.700825461	experimental value
0.7802	Tab2.Model_5: Metab. biotransf. fish (Training set)

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

Value	Source or prediction
3.72	experimental value
3.2044	Tab2.Model_17: (B)TAZ logKow (Training set)

M18.MP: Melting point [°C]

Value	Source or prediction
25	experimental value
92.3718	Tab2.Model_18: (B)TAZ melting point (Training set)

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

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

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

Value	Source or prediction
-6	experimental value
-6.7382	Tab2.Model_20: (B)TAZ vapor pressure (Training set)

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

Value	Source or prediction
4.53	experimental value
4.5146	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
5.62	experimental value
5.1702	Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set)