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:	451
	Name:	Tetrachloroguaiacol
	Description:
	Labels:	Validation
	CAS:	2539-17-5
	InChi Code:	InChI=1/C7H4Cl4O2/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h12H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.82	Eq1: Best externally predictive model (Validation set)
2.92	Eq2: Full model, including all data (Training set)
3.06	Tab2-9: Correlation with logKow (Validation set)
3.44	Tab2-10: Correlation with logSw (Validation set)
3.07	Tab2-11: logKow and aromaticity (Validation set)
3.42	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0044155	US EPA CompTox Dashboard