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:	76
	Name:	Phenanthrene
	Description:
	Labels:	Validation
	CAS:	85-01-8
	InChi Code:	InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.3	experimental value
4.35	Eq1: Best externally predictive model (Validation set)
4.3	Eq2: Full model, including all data (Training set)
3.63	Tab2-9: Correlation with logKow (Validation set)
3.75	Tab2-10: Correlation with logSw (Validation set)
4.03	Tab2-11: logKow and aromaticity (Validation set)
4.03	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6024254	US EPA CompTox Dashboard