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:	483
	Name:	Terbacil
	Description:
	Labels:	Validation
	CAS:	5902-51-2
	InChi Code:	InChI=1/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.79	Eq1: Best externally predictive model (Validation set)
1.9	Eq2: Full model, including all data (Training set)
1.98	Tab2-9: Correlation with logKow (Validation set)
2.21	Tab2-10: Correlation with logSw (Validation set)
1.69	Tab2-11: logKow and aromaticity (Validation set)
1.99	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8024317	US EPA CompTox Dashboard