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:	363
	Name:	EPTC
	Description:
	Labels:	Validation
	CAS:	759-94-4
	InChi Code:	InChI=1/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
1.75	Eq1: Best externally predictive model (Validation set)
1.77	Eq2: Full model, including all data (Training set)
2.8	Tab2-9: Correlation with logKow (Validation set)
2.36	Tab2-10: Correlation with logSw (Validation set)
2.46	Tab2-11: logKow and aromaticity (Validation set)
2.14	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1024091	US EPA CompTox Dashboard