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:	549
	Name:	Secbumeton
	Description:
	Labels:	Validation
	CAS:	26259-45-0
	InChi Code:	InChI=1/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)/f/h11-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
2.38	Eq1: Best externally predictive model (Validation set)
2.48	Eq2: Full model, including all data (Training set)
2.79	Tab2-9: Correlation with logKow (Validation set)
2.24	Tab2-10: Correlation with logSw (Validation set)
2.75	Tab2-11: logKow and aromaticity (Validation set)
2.24	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8037594	US EPA CompTox Dashboard