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:	321
	Name:	2,3-dimethylnaphthalene
	Description:
	Labels:	Validation
	CAS:	581-40-8
	InChi Code:	InChI=1/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID2060383	US EPA CompTox Dashboard