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:	319
	Name:	Ethion
	Description:
	Labels:	Validation
	CAS:	563-12-2
	InChi Code:	InChI=1/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.1	experimental value
3.67	Eq1: Best externally predictive model (Validation set)
3.71	Eq2: Full model, including all data (Training set)
3.95	Tab2-9: Correlation with logKow (Validation set)
3.62	Tab2-10: Correlation with logSw (Validation set)
3.54	Tab2-11: logKow and aromaticity (Validation set)
3.32	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2024086	US EPA CompTox Dashboard