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:	254
	Name:	4,4'-Thiodianiline
	Description:
	Labels:	Validation
	CAS:	139-65-1
	InChi Code:	InChI=1/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
3.58	Eq1: Best externally predictive model (Validation set)
3.61	Eq2: Full model, including all data (Training set)
2.16	Tab2-9: Correlation with logKow (Validation set)
2.3	Tab2-10: Correlation with logSw (Validation set)
2.45	Tab2-11: logKow and aromaticity (Validation set)
2.51	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9021344	US EPA CompTox Dashboard