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:	414
	Name:	Picloram
	Description:
	Labels:	Validation
	CAS:	1918-02-1
	InChi Code:	InChI=1/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)/f/h12H,10H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.3	experimental value
2.24	Eq1: Best externally predictive model (Validation set)
2.42	Eq2: Full model, including all data (Training set)
1.97	Tab2-9: Correlation with logKow (Validation set)
2.33	Tab2-10: Correlation with logSw (Validation set)
2.04	Tab2-11: logKow and aromaticity (Validation set)
2.37	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1021160	US EPA CompTox Dashboard