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:	56
	Name:	Trichlorofluoromethane
	Description:
	Labels:	Validation
	CAS:	75-69-4
	InChi Code:	InChI=1/CCl3F/c2-1(3,4)5

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.2	experimental value
0.87	Eq1: Best externally predictive model (Validation set)
1.04	Eq2: Full model, including all data (Training set)
2.38	Tab2-9: Correlation with logKow (Validation set)
2.1	Tab2-10: Correlation with logSw (Validation set)
2.06	Tab2-11: logKow and aromaticity (Validation set)
1.89	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5021384	US EPA CompTox Dashboard