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:	372
	Name:	Terbutryn
	Description:
	Labels:	Validation
	CAS:	886-50-0
	InChi Code:	InChI=1/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)/f/h11,15H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.8	Eq1: Best externally predictive model (Validation set)
2.88	Eq2: Full model, including all data (Training set)
3.12	Tab2-9: Correlation with logKow (Validation set)
3.01	Tab2-10: Correlation with logSw (Validation set)
3.06	Tab2-11: logKow and aromaticity (Validation set)
2.97	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3024318	US EPA CompTox Dashboard