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:	600
	Name:	2,2',3,4,5,5'-Hexachlorobiphenyl
	Description:
	Labels:	Validation
	CAS:	52712-04-6
	InChi Code:	InChI=1/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
6	experimental value
4.98	Eq1: Best externally predictive model (Validation set)
4.95	Eq2: Full model, including all data (Training set)
5.26	Tab2-9: Correlation with logKow (Validation set)
4.95	Tab2-10: Correlation with logSw (Validation set)
5.27	Tab2-11: logKow and aromaticity (Validation set)
4.96	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6074174	US EPA CompTox Dashboard