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:	581
	Name:	2,2',4,5,5'-Pentachlorobiphenyl
	Description:
	Labels:	Validation
	CAS:	37680-73-2
	InChi Code:	InChI=1/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.6	experimental value
4.74	Eq1: Best externally predictive model (Validation set)
4.73	Eq2: Full model, including all data (Training set)
4.83	Tab2-9: Correlation with logKow (Validation set)
4.78	Tab2-10: Correlation with logSw (Validation set)
4.9	Tab2-11: logKow and aromaticity (Validation set)
4.82	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8038304	US EPA CompTox Dashboard