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:88
Name:1-Naphthalene acetic acid
Description:
Labels:Validation
CAS:86-87-3
InChi Code:InChI=1/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.3

experimental value

2.7

Eq1: Best externally predictive model (Validation set)

2.73

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

2.2

Tab2-9: Correlation with logKow (Validation set)

2.34

Tab2-10: Correlation with logSw (Validation set)

2.47

Tab2-11: logKow and aromaticity (Validation set)

2.53

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources