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:	110
	Name:	Benzidine
	Description:
	Labels:	Validation
	CAS:	92-87-5
	InChi Code:	InChI=1/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.5	experimental value
3.27	Eq1: Best externally predictive model (Validation set)
3.29	Eq2: Full model, including all data (Training set)
1.64	Tab2-9: Correlation with logKow (Validation set)
2.4	Tab2-10: Correlation with logSw (Validation set)
2	Tab2-11: logKow and aromaticity (Validation set)
2.63	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2020137	US EPA CompTox Dashboard