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:	104
	Name:	N,N-Diethyl Aniline
	Description:
	Labels:	Validation
	CAS:	91-66-7
	InChi Code:	InChI=1/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
3.07	Eq1: Best externally predictive model (Validation set)
3.07	Eq2: Full model, including all data (Training set)
2.86	Tab2-9: Correlation with logKow (Validation set)
2.6	Tab2-10: Correlation with logSw (Validation set)
2.95	Tab2-11: logKow and aromaticity (Validation set)
2.67	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8021800	US EPA CompTox Dashboard