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:	269
	Name:	Benzo[g,h,i]perylene
	Description:
	Labels:	Validation
	CAS:	191-24-2
	InChi Code:	InChI=1/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
5.4	experimental value
6.12	Eq1: Best externally predictive model (Validation set)
6.03	Eq2: Full model, including all data (Training set)
4.91	Tab2-9: Correlation with logKow (Validation set)
5.76	Tab2-10: Correlation with logSw (Validation set)
5.23	Tab2-11: logKow and aromaticity (Validation set)
5.94	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5023908	US EPA CompTox Dashboard