Robust modelling of acute toxicity towards fathead minnow (Pimephales promelas) using counter-propagation artificial neural networks and genetic algorithm.
Large worldwide use of chemicals has caused great concern about their possible adverse effects on human health, flora and fauna. Increased production of new chemicals has also increased demand for their risk assessment. Traditionally, results from animal tests have been used to assess toxicity of chemicals. However, such methods are ethically questionable since they involve killing and causing suffering of the test animals. Therefore, new in silico methods are being sought to replace the traditional in vivo and in vitro testing methods. In this article we report on one method that can be used to build robust models for the prediction of compounds' properties from their chemical structure. The method has been developed by combining a genetic algorithm, a counter-propagation artificial neural network and cross-validation. It has been tested using existing data on toxicity to fathead minnow (Pimephales promelas). The results show that the method may give reliable results for chemicals belonging to the applicability domain of the developed models. Therefore, it can aid the risk assessment of chemicals and consequently reduce demand for animal tests.
a National Institute of Chemistry , Ljubljana , Slovenia.
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Drgan
a National Institute of Chemistry , Ljubljana , Slovenia.
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Župerl
a National Institute of Chemistry , Ljubljana , Slovenia.
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Vračko
b Istituto di Ricerche Farmacologiche 'Mario Negri' , Milan , Italy.
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Como
a National Institute of Chemistry , Ljubljana , Slovenia.
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Novič
D000465:Algorithms; D000818:Animals; D003198:Computer Simulation; D003530:Cyprinidae; D016571:Neural Networks, Computer; D009930:Organic Chemicals / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D018570:Risk Assessment; D018675:Toxicity Tests / Q000379:methods
D009930:Organic Chemicals
Counter-propagation neural networks; cross-validation; fathead minnow; genetic algorithm; risk assessment