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:65
Name:cyanophos
Description:
Labels:training
CAS:2636-26-2
InChi Code:InChI=1S/C9H10NO3PS/c1-11-14(15,12-2)13-9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

Properties

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

ValueSource or prediction
0.79

experimental value

0.323

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

0.812

Eq6: MLR with logKow and LUMO (Training set)

0.688

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

0.598

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

1.0043

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

0.8570

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

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