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:	419
	Name:	Nitrapyrin
	Description:
	Labels:	Validation
	CAS:	1929-82-4
	InChi Code:	InChI=1/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
3.24	Eq1: Best externally predictive model (Validation set)
3.34	Eq2: Full model, including all data (Training set)
2.92	Tab2-9: Correlation with logKow (Validation set)
2.75	Tab2-10: Correlation with logSw (Validation set)
3	Tab2-11: logKow and aromaticity (Validation set)
2.82	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0024216	US EPA CompTox Dashboard