AIMC Topic: Fluorocarbons
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Using machine learning to classify the immunosuppressive activity of per- and polyfluoroalkyl substances.
Toxicology mechanisms and methods
Aug 5, 2024
Per- and polyfluoroalkyl substances (PFASs), one of the persistent organic pollutants, have immunosuppressive effects. The evaluation of this effect has been the focus of regulatory toxicology. In this investigation, 146 PFASs (immunosuppressive or n...
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...
Advancing toxicity studies of per- and poly-fluoroalkyl substances (pfass) through machine learning: Models, mechanisms, and future directions.
The Science of the total environment
Jun 25, 2024
Perfluorinated and perfluoroalkyl substances (PFASs), encompassing a vast array of isomeric chemicals, are recognized as typical emerging contaminants with direct or potential impacts on human health and the ecological environment. With the complex a...
Machine learning predicts the serum PFOA and PFOS levels in pregnant women: Enhancement of fatty acid status on model performance.
Environment international
Jun 19, 2024
Human exposure to per- and polyfluoroalkyl substances (PFASs) has received considerable attention, particularly in pregnant women because of their dramatic changes in physiological status and dietary patterns. Predicting internal PFAS exposure in pre...
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...
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-...
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...
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...
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...
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...
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