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:	210
	Name:	Chlorendic acid
	Description:
	Labels:	Validation
	CAS:	115-28-6
	InChi Code:	InChI=1/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)/f/h16,18H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
3.27	Eq1: Best externally predictive model (Validation set)
3.38	Eq2: Full model, including all data (Training set)
2.75	Tab2-9: Correlation with logKow (Validation set)
1.83	Tab2-10: Correlation with logSw (Validation set)
2.42	Tab2-11: logKow and aromaticity (Validation set)
1.63	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2020268	US EPA CompTox Dashboard