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:273
Name:Perylene
Description:
Labels:Validation
CAS:198-55-0
InChi Code:InChI=1/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
5.5

experimental value

5.71

Eq1: Best externally predictive model (Validation set)

5.61

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

4.67

Tab2-9: Correlation with logKow (Validation set)

5.66

Tab2-10: Correlation with logSw (Validation set)

5.01

Tab2-11: logKow and aromaticity (Validation set)

5.84

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources