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:244
Name:Pyrene
Description:
Labels:Validation
CAS:129-00-0
InChi Code:InChI=1/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
4.8

experimental value

4.85

Eq1: Best externally predictive model (Validation set)

4.78

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

3.83

Tab2-9: Correlation with logKow (Validation set)

4.26

Tab2-10: Correlation with logSw (Validation set)

4.22

Tab2-11: logKow and aromaticity (Validation set)

4.52

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources