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:33
Name:Phenylurea
Description:
Labels:Validation
CAS:64-10-8
InChi Code:InChI=1/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)/f/h9H,8H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.4

experimental value

1.51

Eq1: Best externally predictive model (Validation set)

1.63

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

1.32

Tab2-9: Correlation with logKow (Validation set)

1.45

Tab2-10: Correlation with logSw (Validation set)

1.55

Tab2-11: logKow and aromaticity (Validation set)

1.61

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources