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Predicting bioconcentration factors (BCFs) for per- and polyfluoroalkyl substances (PFAS)

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Per- and Polyfluoroalkyl Substances (PFAS) as Emerging Obesogens: Mechanisms, Epidemiological Evidence, and Regulatory Challenges

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Physicochemical Property Models for Poly- and Perfluorinated Alkyl Substances and Other Chemical Classes

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Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR

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Review on Predictive Models and Integration Strategies for Holistic Impact Assessment of Chemicals and Materials

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A q-RASAR approach for oral and inhalational toxicity prediction of perfluorinated and polyfluorinated compounds (PFCs) using rodent toxicity data

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NAM Journal, 2025, 1, 100061
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Integration of Transfer Learning and Multitask Learning To Predict the Potential of Per/Polyfluoroalkyl Substances in Activating Multiple Nuclear Receptors Associated with Hepatic Lipotoxicity

Rouyi Wang, Shujun Yi, Guoqiang Shan and Lingyan Zhu

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Unraveling structure–Toxicity relationships of PFAS: Insights from quantum chemical descriptors and QSAR models

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PVDF‐Pyrolyzed Fluorine‐Doped TiO2 for Synergistic Adsorption‐Enhanced PFOA Photocatalysis

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Expanding the applicability domain of QSPRs for predicting water solubility and vapor pressure of PFAS

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Towards smart PFAS management: Integrating artificial intelligence in water and wastewater systems

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Performance of pitcher-type POU filters for the removal of 75 PFAS from drinking water: comparing different water sources

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PFAS (per- and polyfluorinated alkyl substances) as EDCs (endocrine-disrupting chemicals) - Identification of compounds with high potential to bind to selected terpenoids NHRs (nuclear hormone receptors)

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Effects of per- and polyfluoroalkyl substances on the liver: Human-relevant mechanisms of toxicity

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Science of The Total Environment, 2024, 954, 176717
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A Coarse-Grained Model Describing the Critical Micelle Concentration of Perfluoroalkyl Surfactants in Ionic Aqueous Phase

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Origin of the OECD Principles for QSAR Validation and Their Role in Changing the QSAR Paradigm Worldwide: An Historical Overview

Paola Gramatica

Journal of Chemometrics, 2025, 39
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How the Structure of Per- and Polyfluoroalkyl Substances (PFAS) Influences Their Binding Potency to the Peroxisome Proliferator-Activated and Thyroid Hormone Receptors—An In Silico Screening Study

Dominika Kowalska, Anita Sosnowska, Natalia Bulawska, Maciej Stępnik, Harrie Besselink, Peter Behnisch and Tomasz Puzyn

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Integrating high-throughput phenotypic profiling and transcriptomic analyses to predict the hepatosteatosis effects induced by per- and polyfluoroalkyl substances

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Molecular Toxicology and Cancer Prevention

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Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling

Michalina Mudlaff, Anita Sosnowska, Leonid Gorb, Natalia Bulawska, Karolina Jagiello and Tomasz Puzyn

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Concepts and methods for developing site-specific soil screening levels for per and polyfluoroalkyl substances

Mark L. Brusseau and Bo Guo

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Assessment of methods for predicting physical and chemical properties of organic compounds

Tunga Salthammer

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Prediction of bioconcentration factors (BCFs) and bioaccumulation factors (BAFs) for per- and polyfluoroalkyl substances (PFASs) using Read-Across and q-RASPR

Akash Chandra, Arkaprava Banerjee and Kunal Roy

Science of The Total Environment, 2025, 993, 180007
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Evaluation of PBK models using the OECD assessment framework taking PFAS as case study

Deepika Deepika, Kanchan Bharti, Shubh Sharma, Saurav Kumar, Trine Husøy, Marcin W. Wojewodzic, Klára Komprdová, Aude Ratier, Joost Westerhout, Thomas Gastellu, Meg-Anne Moriceau, Sanah Majid, Renske Hoondert, Johannes Kruisselbrink, Jasper Engel, Annelies Noorlander, Carolina Vogs and Vikas Kumar

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