Exploring aquatic toxicity of diverse pesticides against Chironomus riparius (harlequin fly) and Lemna gibba (swollen duckweed): Applications of QSTR, i-QSTTR, and novel q-RA approaches.

Organic pesticide molecules pose toxicity risks to aquatic species such as Chironomus riparius and Lemna gibba. However, limited toxicity data and resource-intensive laboratory tests impede comprehensive assessment. To overcome these obstacles, computational techniques like Quantitative Structure-Toxicity Relationship (QSTR) offer an efficient and effective approach.

Computational modeling of aquatic toxicity of polychlorinated naphthalenes (PCNs) employing 2D-QSAR and chemical read-across.

Polychlorinated naphthalenes (PCNs) are produced from a variety of industrial sources, and they reach the aquatic ecosystems by the dry-wet deposition from the atmosphere and also by the drainage from the land surfaces. Then the PCNs can be transmitted through the food chain to humans and show toxic effects on different aquatic animals as well as humans. Considering this scenario, it is an obligatory task to explore the toxicity data of PCNs more deeply for the species of an aquatic ecosystem (green algae-Daphnia magna-fish), and to extrapolate those data for humans.

Chemometric modeling of acute toxicity of diverse aromatic compounds against Rana japonica.

Chemicals used in our daily life show different toxic effects to the aquatic and terrestrial species and thus hamper the ecological balance. In the present time, amphibians are one of them, which are threatened to be extinct. Quantitative structure-activity relationship (QSAR) is an useful tool for prediction involving less time, money and manpower without requiring any animal experiments to assess the unavailable acute toxicity data for the untested molecules.

QSAR modelling of inhalation toxicity of diverse volatile organic molecules using no observed adverse effect concentration (NOAEC) as the endpoint.

Nowadays, air pollution due to urbanization and reduction of forestry is emerging as a serious threat to humans and the environment. According to the World Health Organization, respiratory diseases are the third most mortality factor in the world. Chemical research organizations and industries are producing a large number of new chemical compounds continuously.

In silico modelling of acute toxicity of 1, 2, 4-triazole antifungal agents towards zebrafish (Danio rerio) embryos: Application of the Small Dataset Modeller tool.

Nowadays, there is a widespread use of triazole antifungal agents to kill broad classes of fungi in farming lands and to protect herbs, fruits and grains. These agents further deposit into the aquatic systems causing toxicity to the living aquatic creatures, which can then affect human beings. Considering this issue, risk assessment of these toxic chemicals is a very essential task.