10967/135 - QDB Compounds

QsarDB Repository

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:96
Name:1-Methylnaphthalene
Description:
Labels:Validation
CAS:90-12-0
InChi Code:InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.4

experimental value

3.55

Eq1: Best externally predictive model (Validation set)

3.53

Eq2: Full model, including all data (Training set)

3.2

Tab2-9: Correlation with logKow (Validation set)

3.01

Tab2-10: Correlation with logSw (Validation set)

3.56

Tab2-11: logKow and aromaticity (Validation set)

3.28

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources