Prediction of Acute Mammalian Toxicity of Organophosphorus Pesticide Compounds from Molecular Structure
作者:
D.V. Eldred,
P.C. Jurs,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1999)
卷期:
Volume 10,
issue 2-3
页码: 75-99
ISSN:1062-936X
年代: 1999
DOI:10.1080/10629369908039170
出版商: Taylor & Francis Group
关键词: QSAR;toxicity;computational neural networks;pesticides;agrochemicals;organophosphorus compounds
数据来源: Taylor
摘要:
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.
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