AIMC Topic: Bioaccumulation

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Unique bioaccumulation and biosynthesis of arsenobetaine in marine fish.

Aquatic toxicology (Amsterdam, Netherlands) May 24, 2025
Arsenic (As) contamination represents a significant global concern, particularly prevalent in regions such as China, South Asia, and Southeast Asia. Arsenic permeates the food chain, posing potential hazards to ecosystems and human health. Studies ha...
Animals Food Chain Arsenicals Bioaccumulation Water Pollutants, Chemical Fishes
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Construction of interpretable ensemble learning models for predicting bioaccumulation parameters of organic chemicals in fish.

Journal of hazardous materials Nov 20, 2024
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...
Bioaccumulation Animals Machine Learning Fishes Organic Chemicals Algorithms Ensemble Learning Models, Theoretical Water Pollutants, Chemical
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Machine learning-based q-RASAR predictions of the bioconcentration factor of organic molecules estimated following the organisation for economic co-operation and development guideline 305.

Journal of hazardous materials Sep 3, 2024
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...
Machine Learning Algorithms Water Pollutants, Chemical Fishes Quantitative Structure-Activity Relationship Animals Organic Chemicals Bioaccumulation Organisation for Economic Co-Operation and Development
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Prediction of PFAS bioaccumulation in different plant tissues with machine learning models based on molecular fingerprints.

The Science of the total environment Jul 28, 2024
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...
Soil Pollutants Fluorocarbons Bioaccumulation Environmental Monitoring Plant Roots Machine Learning
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Integrated Transfer Learning and Multitask Learning Strategies to Construct Graph Neural Network Models for Predicting Bioaccumulation Parameters of Chemicals.

Environmental science & technology Jul 25, 2024
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...
Machine Learning Bioaccumulation Neural Networks, Computer
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An artificial intelligence platform for automated PFAS subgroup classification: A discovery tool for PFAS screening.

The Science of the total environment Feb 23, 2024
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...
Bioaccumulation Artificial Intelligence Software Machine Learning Fluorocarbons
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Fragments quantum descriptors in classification of bio-accumulative compounds.

Journal of molecular graphics & modelling Aug 2, 2023
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...
Bioaccumulation Principal Component Analysis Cheminformatics Machine Learning Databases, Factual
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Investigation of the Binding Fraction of PFAS in Human Plasma and Underlying Mechanisms Based on Machine Learning and Molecular Dynamics Simulation.

Environmental science & technology Oct 25, 2022
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...
Machine Learning Molecular Dynamics Simulation Fluorocarbons Bioaccumulation Humans
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A Machine Learning Approach in Analyzing Bioaccumulation of Heavy Metals in Turbot Tissues.

Molecules (Basel, Switzerland) Oct 14, 2020
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...
Water Pollutants, Chemical Liver Animals Environmental Monitoring Environmental Biomarkers Flatfishes Nonlinear Dynamics Bioaccumulation Europe Linear Models Machine Learning Muscle, Skeletal Metals, Heavy
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Predictive modeling and interpretability analysis of bioconcentration factors for organic chemicals in fish using machine learning.

Environmental pollution (Barking, Essex : 1987) Jul 15, 2025
Chemicals are misused and released into the environment, causing adverse effects on people and ecosystems. Assessing the potential environmental risks of these chemicals before their use is crucial. The bioconcentration factor (BCF) is a key paramete...
Water Pollutants, Chemical Organic Chemicals Bioaccumulation Fishes Machine Learning Environmental Monitoring Animals
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