Consensus QSAR models estimating acute aquatic toxicity for three trophic levels organisms: Algae, Daphnia and Fish

We report new consensus models estimating acute toxicity for algae, daphnia and fish endpoints. We assembled a large collection of 3680 public unique compounds annotated by, at least, one experimental value for the given endpoint. Support Vector Machine models were internally and externally validated following the OECD principles. Reasonable predictive performances were achieved (RMSE_ext = 0.56 – 0.78) which are in line with those of state-of-the-art models. The known structural alerts are compared with analysis of the atomic contributions to these models obtained using the ISIDA/ColorAtom utility. A benchmarking against existing tools has been carried out on a set of compounds considered more representative and relevant for the chemical space of the current chemical industry. Our model scored one of the best accuracies and data coverage.

Nevertheless, industrial data performances were noticeably lower than those on public data, indicating that existing models fail to meet the industrial needs. Thus, final models were updated with the inclusion of new industrial compounds, extending applicability domain and relevance for application in an industrial context. Generate models and collected public data are made freely available.

Available fields in the SDF file:

• SMILES_Canonical: canonical SMILES code
• DB: source of the data, "Litterature set" means that the data is originated from an article (see the companion article of the dataset for details).
• endpoint: organism for which endpoint is available
• CASRN: CAS registration number
• 98-81-7
• pEC50 - DAPHNIA: Daphnia, mortality, which is evaluated by the immobilization of the invertebrate is recorded at 48 hours and expressed as the log median effective concentration (pEC50)
• mg/L - DAPHNIA: Daphnia, mortality, which is evaluated by the immobilization of the invertebrate is recorded at 48 hours and expressed as the median effective concentration (EC50)
• pLC50 - FISH: Fish, the log median lethal concentration measured at 96 hours is considered (pLC50)
• mg/L - FISH: Fish, the log median lethal concentration measured at 96 hours is considered (LC50)
• pEC50 - ALGA: Algae, the  purpose  is  to  determine  the substance’s growth inhibition effect, expressed as the log median effective concentration (pEC50) measured at 72 hours
• mg/L - ALGA: Algae, the  purpose  is  to  determine  the substance’s growth inhibition effect, expressed as the median effective concentration (EC50) measured at 72 hours