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:	161
	Name:	4,4'Methylene dianiline
	Description:
	Labels:	Validation
	CAS:	101-77-9
	InChi Code:	InChI=1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
3.48	Eq1: Best externally predictive model (Validation set)
3.49	Eq2: Full model, including all data (Training set)
1.79	Tab2-9: Correlation with logKow (Validation set)
2.13	Tab2-10: Correlation with logSw (Validation set)
2.11	Tab2-11: logKow and aromaticity (Validation set)
2.35	Tab2-12: logSw and aromaticity (Validation set)