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:	120
	Name:	MCPA
	Description:
	Labels:	Validation
	CAS:	94-74-6
	InChi Code:	InChI=1/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
2.34	Eq1: Best externally predictive model (Validation set)
2.43	Eq2: Full model, including all data (Training set)
2.47	Tab2-9: Correlation with logKow (Validation set)
2.24	Tab2-10: Correlation with logSw (Validation set)
2.51	Tab2-11: logKow and aromaticity (Validation set)
2.28	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4024195	US EPA CompTox Dashboard