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:385
Name:1-Ethylnaphthalene
Description:
Labels:Validation
CAS:1127-76-0
InChi Code:InChI=1/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.8

experimental value

3.76

Eq1: Best externally predictive model (Validation set)

3.72

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

3.52

Tab2-9: Correlation with logKow (Validation set)

3.21

Tab2-10: Correlation with logSw (Validation set)

3.81

Tab2-11: logKow and aromaticity (Validation set)

3.43

Tab2-12: logSw and aromaticity (Validation set)