A General QSAR Model for Predicting the Toxicity of Organic Chemicals to Luminescent Bacteria (Microtox® test)
- 1 November 1995
- journal article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 4 (1) , 29-38
- https://doi.org/10.1080/10629369508234012
Abstract
A large data set of Microtox® toxicity results was used to derive a general QSAR model. Chemicals were described by means of a modified autocorrelation method. The autocorrelation vectors were generated from atomic contributions encoding the hydrophobicity and molar refractivity of the molecules. A three-layer backpropagation neural network was used to design the model. The obtained results were compared with those obtained from a principal components regression analysis.Keywords
This publication has 34 references indexed in Scilit:
- Regression and cluster analysis of the acute toxicity of 267 chemicals to six species of biota and the octanol/water partition coefficientScience of The Total Environment, 1991
- The acute toxicity of pulse-dosed, para-substituted phenols to larval American flagfish (Jordanella floridae): a comparison with toxicity to photoluminescent bacteria and predicted toxicity using log KowScience of The Total Environment, 1991
- Structure-toxicity relationships for nonpolar narcotics: A comparison of data from the tetrahymena, photobacterium and pimephales systemsBulletin of Environmental Contamination and Toxicology, 1990
- QSAR study of the toxicity of nitrobenzene derivatives towards Daphnia magna, Chlorella pyrenoidosa and Photobacterium phosphoreumAquatic Toxicology, 1989
- Principal component regression in NIR analysis: Viewpoints, background details and selection of componentsJournal of Chemometrics, 1988
- Lipid peroxidation in rat alveolar macrophages exposed to chrysotile fibresToxicology in Vitro, 1988
- Experimental determination and prediction of partition coefficients of thioureas and their toxicity toChemosphere, 1986
- A new approach in ecotoxicological QSAR studiesChemosphere, 1986
- Quantitative structure-activity relationships and mixture toxicity of organic chemicals in Photobacterium phosphoreum: The microtox testEcotoxicology and Environmental Safety, 1985
- Chance correlations in structure-activity studies using multiple regression analysisJournal of Medicinal Chemistry, 1972