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:	443
	Name:	Pentanochlor
	Description:
	Labels:	Validation
	CAS:	2307-68-8
	InChi Code:	InChI=1/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)/f/h15H

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID3042265	US EPA CompTox Dashboard