The toxicity to Tetrahymena
pyriformis.
Data
on Tetrahymena pyriformis
taken from :
Ref 1.
Enoch
S.J., Cronin M.T.D., Schultz T.W., Madden J.C., An evaluation
of
global QSAR models for the prediction of the toxicity of phenols to
Tetrahymena pyriformis.// Chemosphere 71 (2008) 1225–1232
CORAL
calculations described in:
Ref 2.
A.A. Toropov, A.P. Toropova and E. Benfenati QSAR modelling of the
toxicity to Tetrahymena pyriformis by balance of correlations.// Mol.
Divers. 14 (2010) 821-827
Fig. Plot of experimental versus
calculated with CORAL values.
Digits 1-6 indicate outliers of the model
(see Table of outliers).
Table.
Outliers of model calculated with
CORAL
| No.
|
CAS
|
Structure
|
Mechanism
|
|
1
|
156-38-7
|
|
polar narcotics
|
|
2
|
4383-06-6
|
|
polar narcotics
|
|
3
|
824-46-4
|
|
pre-electrophiles
|
|
4
|
108-73-6
|
|
polar narcotics
|
|
5
|
94-18-8
|
|
polar narcotics
|
|
6
|
95-71-6
|
|
pre-electrophiles
|
Squares of
correlation coefficients
of the model calculated with CORAL and model described in Ref 1 for
subset of
phenols according to mechanism of the activity.
|
|
Polar narcotics
n=138
|
Pre-electrophiles
n=22
|
Soft-electriphiles
n=22
|
Pro-redox
cyclers
n=3
|
Respiratory
uncouplers
n=15
|
|
Ref 2. (CORAL)
|
0.8472
|
0.5374
|
0.3737
|
0.1350
|
0.7997
|
|
Ref 1.
|
0.84
|
0.39
|
0.25
|
0.06
|
0.75
|
Experimental
and calculated with CORAL toxicity to Tetrahymena pyriformis