The QSAR Toolbox automated read-across workflow for predicting acute oral toxicity: II. Verification and validation

Kutsarova, Stela; Schultz, T.W.; Chapkanov, Atanas; Cherkezova, Daniela; Mehmed, Aycel; Stoeva, S.; Kuseva, Chanita; Yordanova, Darina; Georgiev, Мarin; Petkov, Todor; Mekenyan, Ovanes G.

doi:10.1016/j.comtox.2021.100194

Cited by 12 publications

(3 citation statements)

References 22 publications

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“…In addition to read-across and trend analysis, the QSAR Toolbox includes numerous databases of experimental results. Acute toxicity was estimated using QSAR Toolbox software by manual categorisation and data gap filling method (Mombelli and Pandard 2021 ; Kutsarova et al 2021a , b ). The input data for the software were the SMILES of individual V-series NAs, included in Table 1 .…”

Section: Methodsmentioning

confidence: 99%

“…The validation met the requirements in terms of conditions for determining LD 50 (rat, oral) values, specifically oral administration in rats. It is important to note that other kinds of validation recommended by Kutsarova et al (Kutsarova et al 2021b ) are not feasible due to the unique nature of chemical warfare agents, their limited quantity, and the criteria to fulfil validation conditions. The constraints arising from the specificity of the subject matter allow for validation to be conducted only in the manner we have undertaken.…”

Section: Methodsmentioning

confidence: 99%

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The prediction of acute toxicity (LD50) for organophosphorus-based chemical warfare agents (V-series) using toxicology in silico methods

Noga,

Michalska,

Jurowski

2023

Arch Toxicol

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Nerve agents are organophosphate chemical warfare agents that exert their toxic effects by irreversibly inhibiting acetylcholinesterase, affecting the breakdown of the neurotransmitter acetylcholine in the synaptic cleft. Due to the risk of exposure to dangerous nerve agents and for animal welfare reasons, in silico methods have been used to assess acute toxicity safely. The next-generation risk assessment (NGRA) is a new approach for predicting toxicological parameters that can meet modern requirements for toxicological research. The present study explains the acute toxicity of the examined V-series nerve agents (n = 9) using QSAR models. Toxicity Estimation Software Tool (ver. 4.2.1 and ver. 5.1.2), QSAR Toolbox (ver. 4.6), and ProTox-II browser application were used to predict the median lethal dose. The Simplified Molecular Input Line Entry Specification (SMILES) was the input data source. The results indicate that the most deadly V-agents were VX and VM, followed by structural VX analogues: RVX and CVX. The least toxic turned out to be V-sub x and Substance 100A. In silico methods for predicting various parameters are crucial for filling data gaps ahead of experimental research and preparing for the upcoming use of nerve agents.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

The prediction of acute toxicity (LD50) for organophosphorus-based chemical warfare agents (V-series) using toxicology in silico methods

Noga,

Michalska,

Jurowski

2023

Arch Toxicol

View full text Add to dashboard Cite

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“…The read-across method is widely used by industry to support the safety assessment of chemicals. The toxicological and ecotoxicological read-across method is based on the principle that chemicals grouped according to the similarity in the molecular structure show compatibility in some toxicodynamic and some toxicokinetic properties (Kutsarova et al, 2021). The concepts of grouping items and readacross describe concepts for estimating a value for an item using experimental data for the same value from previously studied items considered "similar" to the target item.…”

Section: Introductionmentioning

confidence: 99%

Bazı Azo Boyalarının QSAR Yöntemi ve Daphnia Magna ile Akut Toksisite Testi ile İncelenmesi

KEŞKEK KARABULUT,

YALÇIN GÜRKAN

2023

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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Azo dyes represent the most important class of textile dyes. Biotransformation of azo dyes can release aromatic amines. It is well known that some aromatic amines have genotoxic and/or carcinogenic properties. In this study, it was aimed to investigate the effects of azo dyes, which are composed of aromatic amines, and are widely used in the textile industry, on the environment using acute water toxicity test. The acute water toxicity test using Daphnia Magna was investigated experimentally and theoretically. The OECD QSAR Toolbox program, which has recently attracted attention in theoretical studies and is also used in international regulations, has been preferred. As a result of the studies, it was seen that the experimental and theoretical results gave parallel results. This study showed that theoretical studies can be substituted for experimental studies in order to reduce cost, time, and animal mortality in acute toxicity tests on Daphnia Magna. In addition, according to the results of this study, it was found by experimental and theoretical methods that Basic Yellow 28, Disperse Blue 291, and Disperse Brown 27-1 azo dye are ecotoxicologically toxic.

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The acute toxicity of Novichok's degradation products using quantitative and qualitative toxicology in silico methods

Noga,

Michalska,

Jurowski

2024

Arch Toxicol

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The QSAR Toolbox automated read-across workflow for predicting acute oral toxicity: II. Verification and validation

Cited by 12 publications

References 22 publications

The prediction of acute toxicity (LD50) for organophosphorus-based chemical warfare agents (V-series) using toxicology in silico methods

The prediction of acute toxicity (LD50) for organophosphorus-based chemical warfare agents (V-series) using toxicology in silico methods

Bazı Azo Boyalarının QSAR Yöntemi ve Daphnia Magna ile Akut Toksisite Testi ile İncelenmesi

The acute toxicity of Novichok's degradation products using quantitative and qualitative toxicology in silico methods

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