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:160
Name:4,4'-Methylenebis(N,N-Dimethylaniline)
Description:
Labels:Validation
CAS:101-61-1
InChi Code:InChI=1/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4

experimental value

4.72

Eq1: Best externally predictive model (Validation set)

4.69

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

3.51

Tab2-9: Correlation with logKow (Validation set)

3.44

Tab2-10: Correlation with logSw (Validation set)

3.61

Tab2-11: logKow and aromaticity (Validation set)

3.51

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources