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:170
Name:Phenylacetic Acid
Description:
Labels:Validation
CAS:103-82-2
InChi Code:InChI=1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.5

experimental value

1.8

Eq1: Best externally predictive model (Validation set)

1.88

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

1.68

Tab2-9: Correlation with logKow (Validation set)

1.45

Tab2-10: Correlation with logSw (Validation set)

1.88

Tab2-11: logKow and aromaticity (Validation set)

1.62

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources