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:	595
	Name:	Diclofop-Methyl
	Description:
	Labels:	Validation
	CAS:	51338-27-3
	InChi Code:	InChI=1/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.2	experimental value
3.62	Eq1: Best externally predictive model (Validation set)
3.67	Eq2: Full model, including all data (Training set)
3.67	Tab2-9: Correlation with logKow (Validation set)
3.84	Tab2-10: Correlation with logSw (Validation set)
3.69	Tab2-11: logKow and aromaticity (Validation set)
3.84	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0032605	US EPA CompTox Dashboard