Prediction of Acute Mammalian Toxicity of Organophosphorus Pesticide Compounds from Molecular Structure
- 1 July 1999
- journal article
- research article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 10 (2-3) , 75-99
- https://doi.org/10.1080/10629369908039170
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.Keywords
This publication has 26 references indexed in Scilit:
- Predicting chronic lethality of chemicals to fishes from acute toxicity test data: Theory of accelerated life testingEnvironmental Toxicology and Chemistry, 1995
- Prediction of Reduced Ion Mobility Constants from Structural Information Using Multiple Linear Regression Analysis and Computational Neural NetworksAnalytical Chemistry, 1994
- Quantitative structure‐activity relationships for toxicity of phenols using regression analysis and computational neural networksEnvironmental Toxicology and Chemistry, 1994
- Statistics using neural networks: chance effectsJournal of Medicinal Chemistry, 1993
- Molecular topological index: An application in the QSAR study of toxicity of alcoholsJournal of Mathematical Chemistry, 1992
- Quantitative analysis of structure‐toxicity relationships of substituted anilines by use of Balb/3T3 cellsEnvironmental Toxicology and Chemistry, 1992
- Structure-toxicity relationships for mono alkyl- or halogen-substituted anilinesBulletin of Environmental Contamination and Toxicology, 1989
- Molecular shape and the prediction of high-performance liquid chromatographic retention indexes of polycyclic aromatic hydrocarbonsAnalytical Chemistry, 1987
- A simple method for the representation, quantification, and comparison of the volumes and shapes of chemical compoundsJournal of Chemical Information and Computer Sciences, 1986
- Studies of Chemical Structure-Biological Activity Relations Using Pattern RecognitionPublished by American Chemical Society (ACS) ,1979