Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models

Carnesecchi, Edoardo; Toropov, Andrey A.; Toropova, Alla P.; Kramer, Nynke; Svendsen, Claus ORCID: https://orcid.org/0000-0001-7281-647X; Dorne, Jean Lou; Benfenati, Emilio. 2020 Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models. Science of the Total Environment, 704, 135302. 11, pp. 10.1016/j.scitotenv.2019.135302

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Abstract/Summary

Pollinators such as honey bees are of considerable importance, because of the crucial pollination services they provide for food crops and wild plants. Since bees are exposed to a wide range of multiple chemicals “mixtures” both of anthropogenic (e.g. plant protection products) and natural origin (e.g. plant toxins), understanding their combined toxicity is critical. Although honey bees are employed worldwide as surrogate species for Apis and non-Apis bees in toxicity tests, it is practically unfeasible to perform in vivo tests for all mixtures of chemicals. Therefore, Quantitative Structure-Activity Relationships (QSAR) models can be developed using available data and can provide useful tools to predict such combined toxicity. Here, three different QSAR models within the CORAL software have been calibrated and validated for honey bees (A. mellifera) to predict the acute contact mixtures potency (LD50-mix), in two regression based-models, and the nature of combined toxicity (synergism / non-synergism) in a classification-based model. Experimental data on binary mixtures (n = 123) (LD50-mix) including dose response data (n = 97) and corresponding Toxic Unit values were retrieved from EFSA databases. The models were built using the principle of extraction of attributes from SMILES (or quasi-SMILES) while calculating so-called correlation weights for these attributes using Monte Carlo techniques. The two regression models were validated for their reliability and robustness (R2 = 0.89, CCC = 0.92, Q2 = 0.81; R2 = 0.87, CCC = 0.89, Q2 = 0.75). The classification model was validated using sensitivity (=0.86), specificity (=1), accuracy (=0.96), and Matthews correlation coefficient (MCC = 0.90) as qualitative statistical validation parameters. Results indicate that these QSAR models successfully predict acute contact toxicity of binary mixtures in honey bees and can support prioritisation of multiple chemicals of concerns. Data gaps and further development of QSAR models for honey bees are highlighted particularly for chronic and sub-lethal effects.

Item Type:	Publication - Article
Digital Object Identifier (DOI):	10.1016/j.scitotenv.2019.135302
UKCEH and CEH Sections/Science Areas:	Pollution (Science Area 2017-)
ISSN:	0048-9697
Additional Keywords:	mixtures toxicity, honey bees, quantitative structure–activity relationship, CORAL software, Monte Carlo method
NORA Subject Terms:	Zoology Biology and Microbiology
Date made live:	24 Jan 2020 12:28 +0 (UTC)
URI:	https://nora.nerc.ac.uk/id/eprint/526588

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