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:	114
	Name:	Silvex
	Description:
	Labels:	Validation
	CAS:	93-72-1
	InChi Code:	InChI=1/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.77	Eq1: Best externally predictive model (Validation set)
2.87	Eq2: Full model, including all data (Training set)
3.16	Tab2-9: Correlation with logKow (Validation set)
2.51	Tab2-10: Correlation with logSw (Validation set)
3.12	Tab2-11: logKow and aromaticity (Validation set)
2.51	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0021387	US EPA CompTox Dashboard