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:	348
	Name:	1,2,3,4-Tetrachlorobenzene
	Description:
	Labels:	Validation
	CAS:	634-66-2
	InChi Code:	InChI=1/C6H2Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-2H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.8	experimental value
3.2	Eq1: Best externally predictive model (Validation set)
3.26	Eq2: Full model, including all data (Training set)
3.65	Tab2-9: Correlation with logKow (Validation set)
3.36	Tab2-10: Correlation with logSw (Validation set)
3.74	Tab2-11: logKow and aromaticity (Validation set)
3.43	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6026088	US EPA CompTox Dashboard