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:269
Name:Benzo[g,h,i]perylene
Description:
Labels:Validation
CAS:191-24-2
InChi Code:InChI=1/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
5.4

experimental value

6.12

Eq1: Best externally predictive model (Validation set)

6.03

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

4.91

Tab2-9: Correlation with logKow (Validation set)

5.76

Tab2-10: Correlation with logSw (Validation set)

5.23

Tab2-11: logKow and aromaticity (Validation set)

5.94

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources