A5050242032- Computational Drug Discovery Methods
- Environmental Toxicology and Ecotoxicology
- Pharmaceutical and Antibiotic Environmental Impacts
- Chemistry and Chemical Engineering
- Water Quality Monitoring and Analysis
- Metabolomics and Mass Spectrometry Studies
- Spectroscopy and Chemometric Analyses
- Environmental Chemistry and Analysis
- Cancer-related molecular mechanisms research
- Analytical Chemistry and Chromatography
- bioluminescence and chemiluminescence research
- Free Radicals and Antioxidants
- Cassava research and cyanide
- SARS-CoV-2 detection and testing
- Histone Deacetylase Inhibitors Research
- Microbial Natural Products and Biosynthesis
- Microplastics and Plastic Pollution
- Genomics, phytochemicals, and oxidative stress
- Insect and Pesticide Research
- Animal testing and alternatives
- Effects and risks of endocrine disrupting chemicals
- Pesticide Residue Analysis and Safety
- Pesticide and Herbicide Environmental Studies
- Salmonella and Campylobacter epidemiology
University of Gdańsk
2024-2025
Jadavpur University
2018-2023
National Institute of Pharmaceutical Education and Research
2017
In this study, externally validated quantitative structure-toxicity relationship (QSTR) models were developed for toxicity of cosmetic ingredients on three different ecotoxicologically relevant organisms, namely Pseudokirchneriella subcapitata, Daphnia magna and Pimephales promelas following the OECD guidelines. The final by partial least squares (PLS) regression technique, which is more robust than multiple linear regression. obtained model P. subcapitata shows that molecular size...
The present study provides robust consensus quantitative structure-activity relationship (QSAR) models developed from 334 organic chemicals covering a wide chemical domain for the prediction of effective concentrations 50% and 10% inhibition algal growth. Only 2D descriptors with definite physicochemical meaning were employed QSAR model building, whereas development, validation interpretation achieved following strict Organization Economic Co-operation Development (OECD) recommended...
The current work undertakes species sensitivity distribution (SSD) evaluation of organic chemicals selectively filtered for a unique group 10 and defined duration exposure, without merging the predicted data.
Cyanide compounds are extensively used in industries like mining, metallurgy, and chemical synthesis, but their high toxicity presents serious environmental health risks. This study applies advanced modeling techniques such as Quantitative Structure-Toxicity Relationship (QSTR), Species cyanide-Sensitivity Distribution (ScSD), quantitative Read-Across Structure Toxicity (q-RASTR) to assess cyanide toxicity. A dataset of 25 salts was analyzed for acute, chronic, lethal across species humans,...
There is a huge lack of experimental data on ecotoxicity pharmaceuticals, while existing resources are insufficient to gather these against all possible environmental endpoints. Computational tools such as quantitative structure-toxicity relationship (QSTR) can help us great extent overcome this problem through filling gaps. In the current study, QSTR models have been developed for toxicity 260 diverse pharmaceuticals three different trophic level species namely algae, daphnia and fish,...
Bioconcentration factors (BCFs) are markers of chemical substance accumulation in organisms, and they play a significant role determining the environmental risk various chemicals. Experiments to obtain BCFs expensive time-consuming; therefore, it is better estimate BCF early development process. The current research aims evaluate ecotoxicity potential 122 pharmaceuticals identify possible important structural attributes using as feature against group fish species. We have calculated...
To study the relationship between toxicity of organic chemicals (OCs) with their structural and physicochemical features, authors have developed a linear discriminant analysis (LDA) model for classification based on acute observed in algae. This is done by employing sufficiently large dataset 352 following strict Organization Economic Cooperation Development (OECD) guidelines quantitative structure-activity (QSAR) validation. Additionally, 3D toxicophore models were generated to explore...