AIMC Topic: Fluorocarbons

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Machine learning-enhanced molecular network reveals global exposure to hundreds of unknown PFAS.

Science advances May 23, 2024
Unknown forever chemicals like per- and polyfluoroalkyl substances (PFASs) are difficult to identify. Current platforms designed for metabolites and natural products cannot capture the diverse structural characteristics of PFAS. Here, we report an au...
Machine Learning Wastewater Algorithms Humans Environmental Monitoring Environmental Exposure Support Vector Machine Water Pollutants, Chemical Fluorocarbons
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Adsorptive removal of perfluorooctanoic acid from aqueous matrices using peanut husk-derived magnetic biochar: Statistical and artificial intelligence approaches, kinetics, isotherm, and thermodynamics.

Chemosphere May 21, 2024
Removal of perfluorooctanoic acid (PFOA) from water matrices is crucial owing to its pervasiveness and adverse ecological and human health effects. This study investigates the adsorptive removal of PFOA using magnetic biochar (MBC) derived from FeCl-...
Thermodynamics Charcoal Kinetics Fluorocarbons Water Purification Arachis Neural Networks, Computer Water Pollutants, Chemical Caprylates Artificial Intelligence Adsorption
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Prediction of critical micelle concentration for per- and polyfluoroalkyl substances.

SAR and QSAR in environmental research Apr 9, 2024
In this study, we focus on the development of Quantitative Structure-Property Relationship (QSPR) models to predict the critical micelle concentration (CMC) for per- and polyfluoroalkyl substances (PFASs). Experimental CMC values for both fluorinated...
Algorithms Fluorocarbons Micelles Quantitative Structure-Activity Relationship Support Vector Machine Models, Chemical
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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...
Fluorocarbons Bioaccumulation Machine Learning Software Artificial Intelligence
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Predicting molecular docking of per- and polyfluoroalkyl substances to blood protein using generative artificial intelligence algorithm DiffDock.

BioTechniques Nov 10, 2023
This study computationally evaluates the molecular docking affinity of various perfluoroalkyl and polyfluoroalkyl substances (PFAs) towards blood proteins using a generative machine-learning algorithm, DiffDock, specialized in protein-ligand blind-do...
Algorithms Molecular Docking Simulation Fluorocarbons Blood Proteins Humans Artificial Intelligence
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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...
Bioaccumulation Molecular Dynamics Simulation Fluorocarbons Humans Machine Learning
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Thyroid endocrine disruption and hepatotoxicity induced by bisphenol AF: Integrated zebrafish embryotoxicity test and deep learning.

The Science of the total environment Feb 4, 2022
Bisphenol AF (BPAF) is an emerging contaminant prevalent in the environment as one of main substitutes of bisphenol A (BPA). It was found that BPAF exhibited estrogenic effects in zebrafish larvae in our previous study, while little is known about it...
Animals Benzhydryl Compounds Endocrine Disruptors Chemical and Drug Induced Liver Injury Phenols Zebrafish Fluorocarbons Deep Learning Thyroid Gland
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Supervised machine learning for source allocation of per- and polyfluoroalkyl substances (PFAS) in environmental samples.

Chemosphere Mar 25, 2020
Environmental contamination by per- and polyfluoroalkyl substances (PFAS) is widespread, because of both their decades of use, and their persistence in the environment. These factors can make identification of the source of contamination in samples a...
Support Vector Machine Environmental Pollutants Resource Allocation Fluorocarbons Neural Networks, Computer Machine Learning Environmental Monitoring
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Preliminary investigation on cytotoxicity of fluorinated polymer nanoparticles.

Journal of environmental sciences (China) Nov 7, 2017
As well-known persistent organic pollutants (POPs), organofluorine pollutants such as perfluorooctane sulfonate (PFOS) have been proven to be bioaccumulated and harmful to health. However, toxicological assessment of organofluorinated nanoparticles, ...
DNA Damage Fluorocarbon Polymers Cell Death Polymethyl Methacrylate Cell Survival Fluorocarbons Alkanesulfonic Acids Metal Nanoparticles Toxicity Tests Nanoparticles Reactive Oxygen Species
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Occurrence of perfluoroalkyl substances in matched human serum, urine, hair and nail.

Journal of environmental sciences (China) Sep 1, 2017
The purpose of this study was to determine perfluoroalkyl substances (PFASs) in human serum, urine, hair and nail from general populations, and to investigate the possibility for human urine, hair and nail used as the biomonitoring sample for PFASs e...
Nails Hair Humans China Environmental Monitoring Body Fluids Alkanesulfonic Acids Fluorocarbons Environmental Pollutants Environmental Exposure
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