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:6
Name:Dibenz[a,h]anthracene
Description:
Labels:Validation
CAS:53-70-3
InChi Code:InChI=1/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
6.3

experimental value

6.04

Eq1: Best externally predictive model (Validation set)

5.93

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

4.98

Tab2-9: Correlation with logKow (Validation set)

5.43

Tab2-10: Correlation with logSw (Validation set)

5.3

Tab2-11: logKow and aromaticity (Validation set)

5.63

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources