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:	168
	Name:	Propylbenzene
	Description:
	Labels:	Validation
	CAS:	103-65-1
	InChi Code:	InChI=1/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.84	Eq1: Best externally predictive model (Validation set)
2.83	Eq2: Full model, including all data (Training set)
3.11	Tab2-9: Correlation with logKow (Validation set)
2.83	Tab2-10: Correlation with logSw (Validation set)
3.28	Tab2-11: logKow and aromaticity (Validation set)
2.97	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3042219	US EPA CompTox Dashboard