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:1
Name:formaldehyde
Description:
Labels:Validation
CAS:50-00-0
InChi Code:InChI=1/CH2O/c1-2/h1H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
0.6

experimental value

-0.03

Eq1: Best externally predictive model (Validation set)

0.19

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

1.03

Tab2-9: Correlation with logKow (Validation set)

0.69

Tab2-10: Correlation with logSw (Validation set)

0.8

Tab2-11: logKow and aromaticity (Validation set)

0.55

Tab2-12: logSw and aromaticity (Validation set)

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