Intelligent consensus-based predictions of early life stage toxicity in fish tested in compliance with OECD Test Guideline 210.

Early life stage (ELS) toxicity testing in fish is a crucial test procedure used to evaluate the long-term effects of a wide range of chemicals, including pesticides, industrial chemicals, pharmaceuticals, and food additives. This test is particularly important for screening and prioritizing thousands of chemicals under the Registration, Evaluation, Authorization, and Restriction of Chemicals (REACH) regulation. In silico methods can be used to estimate the toxicity of a chemical when no experimental data is available and to reduce the cost, time, and resources involved in the experimentation process.

The development of classification-based machine-learning models for the toxicity assessment of chemicals associated with plastic packaging.

Assessing chemical toxicity in materials like plastic packaging is critical to safeguarding public health. This study presents the development of classification-based machine learning models to predict the toxicity of chemicals associated with plastic packaging. Using an extensive dataset of chemical structures, we trained multiple machine learning models-Random Forest, Support Vector Machine, Linear Discriminant Analysis, and Logistic Regression-targeting endpoints such as Neurotoxicity, Hepatotoxicity, Dermatotoxicity, Carcinogenicity, Reproductive Toxicity, Skin Sensitization, and Toxic Pneumonitis.

Insights into nanoparticle toxicity against aquatic organisms using multivariate regression, read-across, and ML algorithms: Predictive models for Daphnia magna and Danio rerio.

The production of nanoparticles (NPs) has recently become more prevalent owing to their numerous applications in the fast-growing nanotechnology industry. Although nanoparticles have growing applications, there is a significant concern over their environmental impact due to their inevitable release into the environment. With the increasing risk to aquatic organisms, D.

Safer and greener chemicals for the aquatic ecosystem: Chemometric modeling of the prolonged and chronic aquatic toxicity of chemicals on Oryzias latipes.

In the modern era, chemicals and their products have been used everywhere like agriculture, healthcare, food, cosmetics, pharmaceuticals, household products, clothing industry, etc. These chemicals find their way to reach the aquatic ecosystem (directly/indirectly) and cause severe chronic and prolonged toxic effects to aquatic species which is also then translated to human beings. Prolonged and chronic toxicity data of many chemicals that are used daily is not available due to high experimentation testing costs, time investment, and the requirement of a large number of animal sacrifices.

Protein-protein interaction network analysis for the identification of novel multi-target inhibitors and target miRNAs against Alzheimer's disease.

This study presents a strategy for extracting significant gene complexes and then provides prospective therapeutics for AD. In this research, a total of 7905 reports published from 1981 to 2022 were retrieved. Following a review of all those articles, only the genetic association studies on AD were considered.

Chronic aquatic toxicity assessment of diverse chemicals on Daphnia magna using QSAR and chemical read-across.

We have modeled here chronic Daphnia toxicity taking pNOEC (negative logarithm of no observed effect concentration in mM) and pEC (negative logarithm of half-maximal effective concentration in mM) as endpoints using QSAR and chemical read-across approaches. The QSAR models were developed by strictly obeying the OECD guidelines and were found to be reliable, predictive, accurate, and robust. From the selected features in the developed models, we have found that an increase in lipophilicity and saturation, the presence of electrophilic or electronegative or heavy atoms, the presence of sulphur, amine, and their related functionality, an increase in mean atomic polarizability, and higher number of (thio-) carbamates (aromatic) groups are responsible for chronic toxicity.

Quantitative Read-across structure-activity relationship (q-RASAR): A new approach methodology to model aquatic toxicity of organic pesticides against different fish species.

We have developed quantitative toxicity prediction models for organic pesticides of agricultural importance considering different fish species using a novel quantitative Read-across structure-activity relationship (q-RASAR) approach. The current study uses experimental (Log 1/LC50) data of organic pesticides to various fish species, including Rainbow trout (RT: Oncorhynchus mykiss: 715 data points), Lepomis (LP: Lepomis macrochirus: 136 data points), and Miscellaneous (Pimephales promelas, Brachydanio rerio: 226 data points). This study has also discussed the validation of the developed models and the analysis of structural features that are important for aquatic toxicity towards fishes.

Development of a read-across-derived classification model for the predictions of mutagenicity data and its comparison with traditional QSAR models and expert systems.

Mutagenicity is considered an important endpoint from the regulatory, environmental and medical points of view. Due to the wide number of compounds that may be of concern and the enormous expenses (in terms of time, money, and animals) associated with rodent mutagenicity bioassays, this endpoint is a major target for the development of alternative approaches for screening and prediction. The majority of old-aged expert systems and quantitative structure-activity relationship (QSAR) models may show reduced performance over time for their application on newer chemical candidates; thus, researchers constantly try to improve the modeling strategies.

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.

Are we ready to combat the ecotoxicity of COVID-19 pharmaceuticals? An in silico aquatic risk assessment.

To fight COVID-19 with uncountable medications and bioproducts throughout the world has taken us to another challenge of ecotoxicity. The indiscriminate usage followed by improper disposal of unused antibacterials, antivirals, antimalarials, immunomodulators, angiotensin II receptor blockers, corticosteroids, anthelmintics, anticoagulants etc. can lead us to an unimaginable ecotoxicity in the long run.

Intelligent consensus predictions of bioconcentration factor of pharmaceuticals using 2D and fragment-based descriptors.

Bioconcentration factors (BCFs) are markers of chemical substance accumulation in organisms, and they play a significant role in determining the environmental risk of various chemicals. Experiments to obtain BCFs are expensive and time-consuming; therefore, it is better to estimate BCF early in the chemical development process. The current research aims to evaluate the ecotoxicity potential of 122 pharmaceuticals and identify possible important structural attributes using BCF as the determining feature against a group of fish species.

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.

Chemometric modeling of plant protection products (PPPs) for the prediction of acute contact toxicity against honey bees (A. mellifera): A 2D-QSAR approach.

Honey bees (Apis mellifera) are vital for economic, viable agriculture and for food safety. Although Plant Protection Products (PPPs) are of undeniable importance in the global agricultural system, these have become potential threats for non-target organisms like pollinators (e.g.

QSPR modeling of absorption maxima of dyes used in dye sensitized solar cells (DSSCs).

Dye-sensitized solar cells (DSSCs) have recently received a significant attention as possible sources of renewable energy. As a result, a significant effort is being made to develop organic dyes for highly power conversion efficient DSSCs, in order to overcome the disadvantages of previous solar cell systems, such as cost reduction, weight reduction, and production methods that minimize environmental pollution. As shown by multiple recent research publications, computational techniques such as quantitative structure-property relationship (QSPR) modeling may aid in the development of suitable dyes for DSSCs satisfying many fundamental desired characteristics.

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.

QSPR modeling of octanol-water partition coefficient and organic carbon normalized sorption coefficient of diverse organic chemicals using Extended Topochemical Atom (ETA) indices.

Octanol-water partition coefficient (logK) and soil organic carbon content normalized sorption coefficient (logK) values are two important physicochemical properties in the context of bioaccumulation and environmental fate of organic compounds and their environmental risk assessment. Simple, interpretable and easy-to-derive extended topochemical atom (ETA) indices obtained from 2D structural representation of compounds were used for quantitative structure-property relationship (QSPR) modeling of these two endpoints. Linear regression based models developed using only ETA indices show encouraging statistical and validation results.

QSAR modeling of algal low level toxicity values of different phenol and aniline derivatives using 2D descriptors.

The deposition of different types of phenol and aniline derivatives in the aquatic environment leads to toxicity to living organisms. Under such condition, evaluation of these toxicants is very much important. Due to non-availability of sufficient experimental data as well as sufficient number of Quantitative Structure-Activity Relationship (QSAR) models for the low level toxicity values for such pollutants, we have employed here the partial least squares (PLS) regression for the development of robust and predictive QSAR models using low level toxicity values against algal species.

In silico modeling for dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes in Alzheimer's disease.

In this research, we have implemented two-dimensional quantitative structure-activity relationship (2D-QSAR) modeling using two different datasets, namely, acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzyme inhibitors. A third dataset has been derived based on their selectivity and used for the development of partial least squares (PLS) based regression models. The developed models were extensively validated using various internal and external validation parameters.

Application of QSARs in identification of mutagenicity mechanisms of nitro and amino aromatic compounds against Salmonella typhimurium species.

In an attempt to describe the underlying causes of mutagenicity mainly due to organic chemicals, quantitative structure-activity relationship (QSAR) models have been developed using two different Salmonella typhimurium mutagenicity endpoints with or without presence of liver metabolic microsomal enzymes (S9) namely TA98-S9 and TA98 + S9. The models were developed using simple 2D variables having definite physicochemical meaning calculated from Dragon, SiRMS, and PaDEL-descriptor software tools. Stepwise regression followed by partial least squares (PLS) regression was used in model development following the strict OECD guidelines for QSAR model development and validation.

First report on a classification-based QSAR model for chemical toxicity to earthworm.

As the use of the pesticides has increased extensively in the farming fields to have a better agricultural production, the negative impacts of such use have also increased exponentially. Hence, the toxic effects of pesticides along with the targeted organisms affect the non-targeted terrestrial organisms such as earthworm. Therefore, in the present work, we have developed a classification-based quantitative structure-activity relationship (QSAR) model using linear discriminant analysis (LDA) to capture the specific information of pesticides / diverse chemicals in order to determine the structural information responsible for toxicity manifestation towards the non-targeted organism, i.

Chemometric modeling to predict air half-life of persistent organic pollutants (POPs).

We have reported here a quantitative structure-property relationship (QSPR) model for prediction of air half-life of organic chemicals using a dataset of 302 diverse organic chemicals employing only two-dimensional descriptors with definite physicochemical meaning in order to avoid the computational complexity for higher dimensional molecular descriptors. The developed model was rigorously validated using the internationally accepted internal and external validation metrics. The final partial least squares (PLS) regression model obtained at three latent variables comprises six simple and interpretable 2D descriptors.

Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis.

Organic compounds (OCs) constitute an enormously large class of highly persistent and toxic chemicals widely used for various purposes throughout the world. Their increased detection in water bodies, mainly sewage treatment plants via industrial discharge, has rendered them to become a cause for ecological concern. The limited availability of experimental toxicological data has necessitated development of models that can help us identify the most hazardous and potentially toxic compounds thus prioritizing the experiments on the selected chemicals.

QSAR modeling of Daphnia magna and fish toxicities of biocides using 2D descriptors.

In the recent years, ecotoxicological hazard potential of biocidal products has been receiving increasing attention in the industries and regulatory agencies. Biocides/pesticides are currently one of the most studied groups of compounds, and their registration cannot be done without the empirical toxicity information. In view of limited experimental data available for these compounds, we have developed Quantitative Structure-Activity Relationship (QSAR) models for the toxicity of biocides to fish and Daphnia magna following principles of QSAR modeling recommended by the OECD (Organization for Economic Cooperation and Development).