| Title : Prediction of acute mammalian toxicity of organophosphorus pesticide compounds from molecular structure - Eldred_1999_SAR.QSAR.Environ.Res_10_75 |
| Author(s) : Eldred DV , Jurs PC |
| Ref : SAR QSAR Environ Research , 10 :75 , 1999 |
| Abstract : A quantitative structure-activity relationship (QSAR) investigation was done for the acute oral mammalian toxicity (LD50) of a set of 54 organophosphorus pesticide compounds. The compounds were represented with calculated molecular structure descriptors, which encoded their topological, electronic, and geometrical features. Feature selection was done with a genetic algorithm to find subsets of descriptors that would support a high quality computational neural network (CNN) model to link the structural descriptors to the -log(mmol/kg) values for the compounds. The best seven-descriptor non-linear CNN model found had an rms error of 0.22 log units for the training set compounds and 0.25 log units for the prediction set compounds. |
| ESTHER : Eldred_1999_SAR.QSAR.Environ.Res_10_75 |
| PubMedSearch : Eldred_1999_SAR.QSAR.Environ.Res_10_75 |
| PubMedID: 10491847 |
Eldred DV, Jurs PC (1999)
Prediction of acute mammalian toxicity of organophosphorus pesticide compounds from molecular structure
SAR QSAR Environ Research
10 :75
Eldred DV, Jurs PC (1999)
SAR QSAR Environ Research
10 :75