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:	533
	Name:	Leptophos
	Description:
	Labels:	Validation
	CAS:	21609-90-5
	InChi Code:	InChI=1/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.2	experimental value
4.73	Eq1: Best externally predictive model (Validation set)
4.77	Eq2: Full model, including all data (Training set)
4.71	Tab2-9: Correlation with logKow (Validation set)
4.62	Tab2-10: Correlation with logSw (Validation set)
4.71	Tab2-11: logKow and aromaticity (Validation set)
4.61	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3040279	US EPA CompTox Dashboard