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:266
Name:Aziridine
Description:
Labels:Validation
CAS:151-56-4
InChi Code:InChI=1/C2H5N/c1-2-3-1/h3H,1-2H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
0.8

experimental value

0.4

Eq1: Best externally predictive model (Validation set)

0.54

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

0.64

Tab2-9: Correlation with logKow (Validation set)

0.47

Tab2-10: Correlation with logSw (Validation set)

0.43

Tab2-11: logKow and aromaticity (Validation set)

0.34

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources