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:	133
	Name:	1,2,4,5-Tetrachlorobenzene
	Description:
	Labels:	Validation
	CAS:	95-94-3
	InChi Code:	InChI=1/C6H2Cl4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID7024320	US EPA CompTox Dashboard