Metals are considered to be one of the most hazardous substances due to their potential for accumulation, magnification, persistence, and wide distribution in water, sediments, and aquatic organisms. Demersal fish species, such as turbot (), are acce...
More than 7000 per- and polyfluorinated alkyl substances (PFAS) have been documented in the U.S. Environmental Protection Agency's CompTox Chemicals database. These PFAS can be used in a broad range of industrial and consumer applications but may pos...
Journal of molecular graphics & modelling
37611341
The aim of the following research is to assess the applicability of calculated quantum properties of molecular fragments as molecular descriptors in machine learning classification task. The research is based on bio-concentration and QM9-extended dat...
Since structural analyses and toxicity assessments have not been able to keep up with the discovery of unknown per- and polyfluoroalkyl substances (PFAS), there is an urgent need for effective categorization and grouping of PFAS. In this study, we pr...
Due to the wastewater irrigation or biosolid application, per- and polyfluoroalkyl substances (PFASs) have been widely detected in agriculture soil and hence crops or vegetables. Consumption of contaminated crops and vegetables is considered as an im...
Accurate prediction of parameters related to the environmental exposure of chemicals is crucial for the sound management of chemicals. However, the lack of large data sets for training models may result in poor prediction accuracy and robustness. Her...
In this study, we utilized an innovative quantitative read-across (RA) structure-activity relationship (q-RASAR) approach to predict the bioconcentration factor (BCF) values of a diverse range of organic compounds, based on a dataset of 575 compounds...
Accurate prediction of bioaccumulation parameters is essential for assessing exposure, hazards, and risks of chemicals. However, the majority of prediction models on bioaccumulation parameters are individual models based on a single algorithm and lac...