Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

	ID:	588
	Name:	Tricyclazole
	Description:
	Labels:	Validation
	CAS:	41814-78-2
	InChi Code:	InChI=1/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.1	experimental value
3.44	Eq1: Best externally predictive model (Validation set)
3.5	Eq2: Full model, including all data (Training set)
1.86	Tab2-9: Correlation with logKow (Validation set)
2.02	Tab2-10: Correlation with logSw (Validation set)
2.31	Tab2-11: logKow and aromaticity (Validation set)
2.35	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7037478	US EPA CompTox Dashboard