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:	219
	Name:	Chloranil
	Description:
	Labels:	Validation
	CAS:	118-75-2
	InChi Code:	InChI=1/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.39	Eq1: Best externally predictive model (Validation set)
2.5	Eq2: Full model, including all data (Training set)
2.18	Tab2-9: Correlation with logKow (Validation set)
2.46	Tab2-10: Correlation with logSw (Validation set)
1.88	Tab2-11: logKow and aromaticity (Validation set)
2.22	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2020266	US EPA CompTox Dashboard