10967/162 - QDB Compounds

QsarDB Repository

Cronin, M.T.D.; Netzeva, T.I.; Dearden, J.C.; Edwards, R.; Worgan, A.D.P. Assessment and Modeling of the Toxicity of Organic Chemicals to Chlorella vulgaris :  Development of a Novel Database. Chem. Res. Toxicol. 2004, 17, 545–554.

Compound

ID:31
Name:methidathion
Description:
Labels:training
CAS:950-37-8
InChi Code:InChI=1S/C6H11N2O4PS3/c1-10-5-7-8(6(9)16-5)4-15-13(14,11-2)12-3/h4H2,1-3H3

Properties

pEC50: 15-minute algal toxicity as log(1/EC50) [log(1/mM)] i

ValueSource or prediction
-0.73

experimental value

-0.017

Eq5: MLR with logKow - non-polar narcosis (Training set)

0.829

Eq6: MLR with logKow and LUMO (Training set)

0.351

Eq7: MLR with logKow, LUMO and ∆1χv (Training set)

0.076

Eq8: MLR with logKow, LUMO and ∆1χv (Training set)

0.5229

Fig5: Non-linear kNN model, k = 7 (Training set)

0.6026

Fig7: Non-linear kNN consensus model, k = 5, 6, 7 (Training set)

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