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:311
Name:3-Methylacetanilide
Description:
Labels:Validation
CAS:537-92-8
InChi Code:InChI=1/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.5

experimental value

1.9

Eq1: Best externally predictive model (Validation set)

1.96

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

1.85

Tab2-9: Correlation with logKow (Validation set)

2.08

Tab2-10: Correlation with logSw (Validation set)

2

Tab2-11: logKow and aromaticity (Validation set)

2.18

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources