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:	4
	Name:	9-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Tricyclazole
	Labels:
	CAS:	41814-78-2
	InChi Code:	InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)13-9-11-10-5-12(7)9/h2-5H,1H3

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

Value	Source or prediction
3.09	experimental value
3.0594	Tab2.Model_2: logKoc (Training set)

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

Value	Source or prediction
1.7	experimental value
2.0121	Tab2.Model_17: (B)TAZ logKow (Training set)

M18.MP: Melting point [°C]

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

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

Value	Source or prediction
3.204	experimental value
3.2281	Tab2.Model_19: (B)TAZ solubility in water (Training set)

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

Value	Source or prediction
-6.7	experimental value
-6.9991	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
4.36	experimental value
4.6414	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
3.75	experimental value
3.3202	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
4.41	experimental value
4.5693	Tab2.Model_23: (B)TAZ O. mykiss LC50 (Training set)