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:	421
	Name:	Chlorbufam
	Description:
	Labels:	Validation
	CAS:	1967-16-4
	InChi Code:	InChI=1/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.2	experimental value
2.55	Eq1: Best externally predictive model (Validation set)
2.63	Eq2: Full model, including all data (Training set)
3.03	Tab2-9: Correlation with logKow (Validation set)
2.28	Tab2-10: Correlation with logSw (Validation set)
2.99	Tab2-11: logKow and aromaticity (Validation set)
2.28	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6041769	US EPA CompTox Dashboard