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ZENODO
Dataset . 2020
License: CC BY
Data sources: Datacite
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2020
License: CC BY
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2020
License: CC BY
Data sources: Datacite
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Consensus QSAR models estimating acute aquatic toxicity for three trophic levels organisms: Algae, Daphnia and Fish

Authors: Filippo, Lunghini; Marcou, Gilles; Azam, Philippe; Enrici, Marie-Hélène; Van Miert, Erik; Varnek, Alexandre;

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

Abstract

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 (RMSEext = 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

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Keywords

QSAR/QSPR, acute aquatic toxicity, generative topographic mapping (GTM), REACH

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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