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:	121
	Name:	2,4-D acid
	Description:
	Labels:	Validation
	CAS:	94-75-7
	InChi Code:	InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
2.48	Eq1: Best externally predictive model (Validation set)
2.59	Eq2: Full model, including all data (Training set)
2.55	Tab2-9: Correlation with logKow (Validation set)
2.22	Tab2-10: Correlation with logSw (Validation set)
2.59	Tab2-11: logKow and aromaticity (Validation set)
2.27	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0020442	US EPA CompTox Dashboard