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:	575
	Name:	2,2',5,5'-Tetrachlorobiphenyl
	Description:
	Labels:	Validation
	CAS:	35693-99-3
	InChi Code:	InChI=1/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.8	experimental value
4.5	Eq1: Best externally predictive model (Validation set)
4.48	Eq2: Full model, including all data (Training set)
4.58	Tab2-9: Correlation with logKow (Validation set)
4.78	Tab2-10: Correlation with logSw (Validation set)
4.69	Tab2-11: logKow and aromaticity (Validation set)
4.84	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3038305	US EPA CompTox Dashboard