Toxicity of contaminants of emerging concern to Dugesia japonica: QSTR modeling and toxicity relationship with Daphnia magna.

Freshwater planarian Dugesia japonica has a critical ecological importance owing to its unique properties. This study presents for the first time an in silico approach to determine a priori the acute toxicity of contaminants of emerging concern towards D. japonica. Quantitative structure-toxicity/toxicity-toxicity relationship (QSTR/QTTR) models provided here allow producing reliable information using the existing data, thus, reducing the demand of in vivo and in vitro experiments, and contributing to the need for a more holistic approach to environmental safety assessment. Both models are promising for being notably simple and robust, meeting rigorous validation metrics and the OECD criteria. The QTTR model based on the available Daphnia magna data might also contribute to the US EPA Interspecies Correlation Estimation web application. Moreover, the proposed models were applied on hundreds of environmentally significant chemicals lacking experimental D. japonica toxicity data and predicted toxicity values were reported for the first time. The models presented here can be used as potential tools in toxicity assessment, screening and prioritization of chemicals and development of risk management measures in a scientific and regulatory frame.