Comparing in vivo data and in silico predictions for acute effects assessment of biocidal active substances and metabolites for aquatic organisms

Blázquez, María; Andreu‐Sánchez, Oscar; Ranero, Irati; Fernández‐Cruz, María Luisa; Benfenati, Emilio

doi:10.1016/j.ecoenv.2020.111291

Cited by 5 publications

(3 citation statements)

References 7 publications

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“…For in silico studies, the EPI Suite TM program (version 4.11, November 2012) [ 48 ] developed by the USEPA with KOWWIN TM , WSKOWWIN TM , ECOSAR TM , and BCFBAF TM programs were used. The EPI Suite TM program uses a single input to run diverse validated estimation programs allowing to predict log K OW , WSol, bioaccumulation, and estimate toxicity for fish (96 h and 14 days) [ 31 , 49 , 50 ], daphnia (48 h and 21 days) [ 31 ], and green algae (48 h) [ 51 ], and ChV for fish, daphnia, and green algae ( Chlorophyta ). ChV is defined as the geometric mean by the following equation:

where the NOEC is the no-observed-effect concentration and the LOEC is the lowest-observed-effect concentration.…”

Section: Methodsmentioning

confidence: 99%

Integrated Approach for Synthetic Cathinone Drug Prioritization and Risk Assessment: In Silico Approach and Sub-Chronic Studies in Daphnia magna and Tetrahymena thermophila

et al. 2023

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Synthetic cathinones (SC) are drugs of abuse that have been reported in wastewaters and rivers raising concern about potential hazards to non-target organisms. In this work, 44 SC were selected for in silico studies, and a group of five emerging SC was prioritized for further in vivo ecotoxicity studies: buphedrone (BPD), 3,4-dimethylmethcathinone (3,4-DMMC), butylone (BTL), 3-methylmethcathinone (3-MMC), and 3,4-methylenedioxypyrovalerone (MDPV). In vivo short-term exposures were performed with the protozoan Tetrahymena thermophila (28 h growth inhibition assay) and the microcrustacean Daphnia magna by checking different indicators of toxicity across life stage (8 days sublethal assay at 10.00 µg L−1). The in silico approaches predicted a higher toxic potential of MDPV and lower toxicity of BTL to the model organisms (green algae, protozoan, daphnia, and fish), regarding the selected SC for the in vivo experiments. The in vivo assays showed protozoan growth inhibition with MDPV > BPD > 3,4-DMMC, whereas no effects were observed for BTL and stimulation of growth was observed for 3-MMC. For daphnia, the responses were dependent on the substance and life stage. Briefly, all five SC interfered with the morphophysiological parameters of juveniles and/or adults. Changes in swimming behavior were observed for BPD and 3,4-DMMC, and reproductive parameters were affected by MDPV. Oxidative stress and changes in enzymatic activities were noted except for 3-MMC. Overall, the in silico data agreed with the in vivo protozoan experiments except for 3-MMC, whereas daphnia in vivo experiments showed that at sublethal concentrations, all selected SC interfered with different endpoints. This study shows the importance to assess SC ecotoxicity as it can distress aquatic species and interfere with food web ecology and ecosystem balance.

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where the NOEC is the no-observed-effect concentration and the LOEC is the lowest-observed-effect concentration.…”

Section: Methodsmentioning

confidence: 99%

Integrated Approach for Synthetic Cathinone Drug Prioritization and Risk Assessment: In Silico Approach and Sub-Chronic Studies in Daphnia magna and Tetrahymena thermophila

et al. 2023

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“…Um modelo QSAR se baseia em dados experimentais de diversas substâncias químicas. A partir disso, é desenvolvido um modelo que vincula esses dados experimentais com características moleculares, a fim de prever a toxicidade das substâncias em estudo (BENFENATI et al, 2013;CASSANO et al, 2014;CAPPELLI et al, 2015;BLÁZQUEZ et al, 2020;BOUHEDJAR et al, 2020). Há diversas plataformas disponíveis que se baseiam nestes modelos, como a Vega-QSAR.…”

Section: Figura 1 -Molécula De Clorexidinaunclassified

Potencial Efeito Desregulador Endócrino e Hepatotóxico de Subprodutos de Desinfecção Presentes em Águas Contaminadas com Clorexidina

Carvalho¹,

Colombo²

2022

Agendas Locais E Globais Da Sustentabilidade: Ciência, Tecnologia, Gestão E Sociedade

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“…This helps to fill data gaps for a given compound based on the data available for its analogues, by read-across (used for qualitative endpoints), trend analysis (used for quantitative endpoints if a high number of analogues with experimental results are identified) or QSAR models. Blázquez et al (2020) determined the acute toxicity for aquatic organisms of a biocidal active substance and its metabolites to assess the suitability of available QSAR models to predict the obtained values.…”

Section: Prediction Of Ecotoxicity Datamentioning

confidence: 99%

Occurrence of carbamazepine, diclofenac, and their related metabolites and transformation products in a French aquatic environment and preliminary risk assessment

et al. 2021

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With questions emerging on the presence and risks associated with metabolites and transformation products (TPs) of organic contaminants in the aquatic environment, progress has been made in terms of monitoring and regulation of pesticide metabolites. However, less interest is shown for pharmaceutical residues, although their pseudo-persistence and adverse effects on non-target organisms are proven. This study provides original knowledge about the contamination of ten sites located along three French rivers (water, sediments, biofilms, clams) by pharmaceutical metabolites and TPs, as well as a preliminary environmental risk assessment. Studied compounds included carbamazepine with five metabolites and TPs, and diclofenac with three metabolites and TPs. Results show that metabolites and TPs are present in all studied compartments, with mean concentrations up to 0.52 µg L -1 in water, 229 ng g -1 in sediments, 2153 ng g -1 in biofilms, and 1149 ng g -1 in clams. QSAR estimations (OECD toolbox) were involved to predict the studied compounds ecotoxicities. QSAR models showed that diclofenac and its metabolites and TPs could be more toxic than carbamazepine and its metabolites and TPs to three aquatic species representing green algae, invertebrates, and fish. However, real ecotoxicological effects are still to be determined. The environmental risk assessment showed that hydroxydiclofenac, 2-[(2-chlorophenyl)-amino]-benzaldehyde and 2 dibenzazepine could present a greater risk than other studied compounds for aquatic organisms. In addition, the risk associated with a mixture of diclofenac and its related metabolites and TPs has been found to be greater than that of the compounds considered individually.

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Comparing in vivo data and in silico predictions for acute effects assessment of biocidal active substances and metabolites for aquatic organisms

Cited by 5 publications

References 7 publications

Integrated Approach for Synthetic Cathinone Drug Prioritization and Risk Assessment: In Silico Approach and Sub-Chronic Studies in Daphnia magna and Tetrahymena thermophila

Integrated Approach for Synthetic Cathinone Drug Prioritization and Risk Assessment: In Silico Approach and Sub-Chronic Studies in Daphnia magna and Tetrahymena thermophila

Potencial Efeito Desregulador Endócrino e Hepatotóxico de Subprodutos de Desinfecção Presentes em Águas Contaminadas com Clorexidina

Occurrence of carbamazepine, diclofenac, and their related metabolites and transformation products in a French aquatic environment and preliminary risk assessment

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