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:191
Name:3-Methylaniline
Description:
Labels:Validation
CAS:108-44-1
InChi Code:InChI=1/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.7

experimental value

1.98

Eq1: Best externally predictive model (Validation set)

2.03

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

1.68

Tab2-9: Correlation with logKow (Validation set)

1.48

Tab2-10: Correlation with logSw (Validation set)

2

Tab2-11: logKow and aromaticity (Validation set)

1.73

Tab2-12: logSw and aromaticity (Validation set)

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