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:	465
	Name:	Temephos
	Description:
	Labels:	Validation
	CAS:	3383-96-8
	InChi Code:	InChI=1/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
5	experimental value
4.67	Eq1: Best externally predictive model (Validation set)
4.73	Eq2: Full model, including all data (Training set)
4.5	Tab2-9: Correlation with logKow (Validation set)
4.1	Tab2-10: Correlation with logSw (Validation set)
4.4	Tab2-11: logKow and aromaticity (Validation set)
4.03	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1032484	US EPA CompTox Dashboard