Quantitative multi-species toxicity modeling: Does a multi-species, machine learning model provide better performance than a single-species model for the evaluation of acute aquatic toxicity by organic pollutants?

The toxicological profile of any chemical is defined by multiple endpoints and testing procedures, including representative test species from different trophic levels. While computer-aided methods play an increasingly important role in supporting ecotoxicology research and chemical hazard assessment, most of the recently developed machine learning models are directed towards a single, specific endpoint. To overcome this limitation and accelerate the process of identifying potentially hazardous environmental pollutants, we are introducing an effective approach for quantitative, multi-species modeling. The proposed approach is based on canonical correlation analysis that finds a pair(s) of uncorrelated, linear combinations of the original variables that best defines the overall variability within and between multiple biological responses and predictor variables. Its effectiveness was confirmed by the machine learning model for estimating acute toxicity of diverse organic pollutants in aquatic species from three trophic levels: algae (Pseudokirchneriella subcapitata), daphnia (Daphnia magna), and fish (Oryzias latipes). The multi-species model achieved a favorable predictive performance that were in line with predictive models derived for the aquatic organisms individually. The chemical bioavailability and reactivity parameters (n-octanol/water partition coefficient, chemical potential, and molecular size and volume) were important to accurately predict acute ecotoxicity to the three aquatic organisms. To facilitate the use of this approach, an open-source, Python-based script, named qMTM (quantitative Multi-species Toxicity Modeling) has been provided.