Predicting the toxicity of complex mixtures using artificial neural networks.

Industrial and municipal wastewaters constitute major sources of contamination of the aquatic compartment and represent a threat to aquatic life. Artificial neural networks based on three different learning paradigms were studied as a means of predicting acute toxicity to trout (5 days exposure to wastewaters) using input data from two simple microbiotests requiring only 5 or 15 min of incubation. These microbiotests were 1) the chemoluminescent peroxidase (Cl-Per) assay, which can detect radical scavengers and enzyme-inhibiting substances, and 2) the luminescent bacteria toxicity test (Microtox(TM)), in which reduction of light emission by bacteria during exposure is taken as a measure of toxicity. The responses obtained with the trout bioassay, the Cl-Per and the Microtox(TM) test were analyzed through statistical correlation (Pearson product-moment correlation), unsupervised learning by a self-organizing network, and assisted learning by the backpropagation and the Boltzmann machine (probabilistic) paradigms. No significant correlation (p<0.05) was found between the responses obtained with either the CL-Per assay (p = 0.121) or the Microtox(TM) (p = 0.061) microbiotest and those resulting from the trout bioassay. The self-organizing network was able to identify by itself a maximum of five classes that were more or less relevant for predicting toxicity to fish: class 1 contained 2 samples that were toxic to fish, class 2 contained 2/3 samples that were toxic, class 3 showed 6/8 samples that were non toxic, class 4 contained 5/6 samples that were non-toxic and class 5 comprised one sample that was toxic. Supervised learning with backpropagation analysis yielded two kinds of networks that hold potential. The first one was able to predict the actual toxic wastewater concentration with an overall performance of 65% when fed fresh data, while the second one, which was designed to differentiate between toxic and non-toxic effluents, exhibited a much better performance (90%). However, the probabilistic network also proved to be a very good predictive model for toxicity to fish, with an overall performance of 90%. Although more data are needed, the network based on the backpropagation paradigm seems to be a better predictor or classifier of trout toxicity when used with the Cl-Per and the Microtox(TM) microbiotests. (C) 1997 Elsevier Science Ltd.