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:	43
	Name:	Benzene
	Description:
	Labels:	Validation
	CAS:	71-43-2
	InChi Code:	InChI=1/C6H6/c1-2-4-6-5-3-1/h1-6H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
2.11	Eq1: Best externally predictive model (Validation set)
2.15	Eq2: Full model, including all data (Training set)
2.17	Tab2-9: Correlation with logKow (Validation set)
1.99	Tab2-10: Correlation with logSw (Validation set)
2.65	Tab2-11: logKow and aromaticity (Validation set)
2.36	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3039242	US EPA CompTox Dashboard