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:	247
	Name:	Dibenzothiophene
	Description:
	Labels:	Validation
	CAS:	132-65-0
	InChi Code:	InChI=1/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.1	experimental value
4.2	Eq1: Best externally predictive model (Validation set)
4.18	Eq2: Full model, including all data (Training set)
3.52	Tab2-9: Correlation with logKow (Validation set)
3.69	Tab2-10: Correlation with logSw (Validation set)
3.93	Tab2-11: logKow and aromaticity (Validation set)
3.97	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0047741	US EPA CompTox Dashboard