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:	158
	Name:	Chlorpropham
	Description:
	Labels:	Validation
	CAS:	101-21-3
	InChi Code:	InChI=1/C10H12ClNO2/c1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h3-7H,1-2H3,(H,12,13)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
2.28	Eq1: Best externally predictive model (Validation set)
2.35	Eq2: Full model, including all data (Training set)
2.98	Tab2-9: Correlation with logKow (Validation set)
2.71	Tab2-10: Correlation with logSw (Validation set)
2.97	Tab2-11: logKow and aromaticity (Validation set)
2.71	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7020764	US EPA CompTox Dashboard