Implementing comprehensive machine learning models of multispecies toxicity assessment to improve regulation of organic compounds

Abstract

Machine learning has made significant progress in assessing the risk associated with hazardous chemicals. However, most models were constructed by randomly selecting one algorithm and one toxicity endpoint towards single species, which may cause biased regulation of chemicals. In the present study, we implemented comprehensive prediction models involving multiple advanced machine learning and end-to-end deep learning to assess the aquatic toxicity of chemicals. The generated optimal models accurately unravel the quantitative structure-toxicity relationships, with the correlation coefficients of all training sets from 0.59 to 0.81 and of the test sets from 0.56 to 0.83. For each chemical, its ecological risk was determined from the toxicity information towards multiple species. The results also revealed the toxicity mechanism of chemicals was species sensitivity, and the high-level organisms were faced with more serious side effects from hazardous substances. The proposed approach was finally applied to screen over 16,000 compounds and identify high-risk chemicals. We believe that the current approach can provide a useful tool for predicting the toxicity of diverse organic chemicals and help regulatory authorities make more reasonable decisions.