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:	585
	Name:	Pendimethalin
	Description:
	Labels:	Validation
	CAS:	40487-42-1
	InChi Code:	InChI=1/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3	experimental value
2.85	Eq1: Best externally predictive model (Validation set)
2.92	Eq2: Full model, including all data (Training set)
4.01	Tab2-9: Correlation with logKow (Validation set)
4.09	Tab2-10: Correlation with logSw (Validation set)
3.84	Tab2-11: logKow and aromaticity (Validation set)
3.95	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7024245	US EPA CompTox Dashboard