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:	271
	Name:	Indeno[1,2,3-cd]pyrene
	Description:
	Labels:	Validation
	CAS:	193-39-5
	InChi Code:	InChI=1/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
6.3	experimental value
6.07	Eq1: Best externally predictive model (Validation set)
5.96	Eq2: Full model, including all data (Training set)
4.95	Tab2-9: Correlation with logKow (Validation set)
5.83	Tab2-10: Correlation with logSw (Validation set)
5.28	Tab2-11: logKow and aromaticity (Validation set)
6.01	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8024153	US EPA CompTox Dashboard