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:	119
	Name:	Safrole
	Description:
	Labels:	Validation
	CAS:	94-59-7
	InChi Code:	InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
2.75	Eq1: Best externally predictive model (Validation set)
2.79	Eq2: Full model, including all data (Training set)
2.94	Tab2-9: Correlation with logKow (Validation set)
2.74	Tab2-10: Correlation with logSw (Validation set)
2.96	Tab2-11: logKow and aromaticity (Validation set)
2.77	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0021254	US EPA CompTox Dashboard