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:104
Name:N,N-Diethyl Aniline
Description:
Labels:Validation
CAS:91-66-7
InChi Code:InChI=1/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.4

experimental value

3.07

Eq1: Best externally predictive model (Validation set)

3.07

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

2.86

Tab2-9: Correlation with logKow (Validation set)

2.6

Tab2-10: Correlation with logSw (Validation set)

2.95

Tab2-11: logKow and aromaticity (Validation set)

2.67

Tab2-12: logSw and aromaticity (Validation set)

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