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:	572
	Name:	Diflubenzuron
	Description:
	Labels:	Validation
	CAS:	35367-38-5
	InChi Code:	InChI=1/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)/f/h18-19H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.8	experimental value
2.66	Eq1: Best externally predictive model (Validation set)
2.79	Eq2: Full model, including all data (Training set)
3.21	Tab2-9: Correlation with logKow (Validation set)
4.39	Tab2-10: Correlation with logSw (Validation set)
3.28	Tab2-11: logKow and aromaticity (Validation set)
4.37	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1024049	US EPA CompTox Dashboard