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:	492
	Name:	Pyroxychlor
	Description:
	Labels:	Validation
	CAS:	7159-34-4
	InChi Code:	InChI=1/C7H5Cl4NO/c1-13-6-3-4(7(9,10)11)2-5(8)12-6/h2-3H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID1042362	US EPA CompTox Dashboard