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:	487
	Name:	Monocrotophos
	Description:
	Labels:	Validation
	CAS:	6923-22-4
	InChi Code:	InChI=1/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+/f/h8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
0	experimental value
1.17	Eq1: Best externally predictive model (Validation set)
1.33	Eq2: Full model, including all data (Training set)
0.69	Tab2-9: Correlation with logKow (Validation set)
0.47	Tab2-10: Correlation with logSw (Validation set)
0.48	Tab2-11: logKow and aromaticity (Validation set)
0.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9034816	US EPA CompTox Dashboard