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:	224
	Name:	Dichloroprop
	Description:
	Labels:	Validation
	CAS:	120-36-5
	InChi Code:	InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3	experimental value
2.58	Eq1: Best externally predictive model (Validation set)
2.67	Eq2: Full model, including all data (Training set)
2.93	Tab2-9: Correlation with logKow (Validation set)
2.38	Tab2-10: Correlation with logSw (Validation set)
2.92	Tab2-11: logKow and aromaticity (Validation set)
2.4	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0020440	US EPA CompTox Dashboard