Prediction of chemical reproductive toxicity to aquatic species using a machine learning model: An application in an ecological risk assessment of the Yangtze River, China.

The endocrine disrupting chemicals (EDCs) have been at the forefront of environmental issues for over 20 years and are a principle factor considered in every ecological risk assessment, but this kind of risk assessment faces difficulties. The expense, time cost of in vivo tests, and lack of toxicity data are key limiting factors for the ability to conduct ecological risk assessments of EDCs to aquatic species. In this study, a machine learning model named the support vector machine (SVM) was used to predict the reproductive toxicity of EDCs, and the performance of the models was evaluated. The results showed that the SVM model provided more accurate toxicity prediction data compared with the interspecies correlation estimation (ICE) model developed by previous study to predict the reproductive toxicity. The application of the predicted toxicity data was an important supplement to the observed data for the ecological risk assessment of EDCs in the Yangtze River, where estrogens and phenolic compounds have been found at some sampling sites in the middle and lower reaches. The results showed that the ecological risk of estrone, 17β-estradiol, and ethinyl estradiol were significant. This study revealed the application potential of machine learning models for the prediction of reproductive toxicity effects of EDCs. This can provide reliable alternative toxicity data for the ecological risk assessments of EDCs.