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:265
Name:4-Methoxyphenol
Description:
Labels:Validation
CAS:150-76-5
InChi Code:InChI=1/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.8

experimental value

1.6

Eq1: Best externally predictive model (Validation set)

1.68

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

1.79

Tab2-9: Correlation with logKow (Validation set)

1.24

Tab2-10: Correlation with logSw (Validation set)

2.04

Tab2-11: logKow and aromaticity (Validation set)

1.46

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources