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:	563
	Name:	2,3',4',5-Tetrachlorobiphenyl
	Description:
	Labels:	Validation
	CAS:	32598-11-1
	InChi Code:	InChI=1/C12H6Cl4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.9	experimental value
4.49	Eq1: Best externally predictive model (Validation set)
4.47	Eq2: Full model, including all data (Training set)
4.66	Tab2-9: Correlation with logKow (Validation set)
4.58	Tab2-10: Correlation with logSw (Validation set)
4.77	Tab2-11: logKow and aromaticity (Validation set)
4.65	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3038309	US EPA CompTox Dashboard