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:	613
	Name:	Fluorochloridone
	Description:
	Labels:	Validation
	CAS:	61213-25-0
	InChi Code:	InChI=1/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
2.7	Eq1: Best externally predictive model (Validation set)
2.82	Eq2: Full model, including all data (Training set)
2.89	Tab2-9: Correlation with logKow (Validation set)
2.93	Tab2-10: Correlation with logSw (Validation set)
2.78	Tab2-11: logKow and aromaticity (Validation set)
2.84	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0041987	US EPA CompTox Dashboard