Degradation and Removal Methods for Perfluoroalkyl and Polyfluoroalkyl Substances in Water

2016 ◽  
Vol 33 (9) ◽  
pp. 615-649 ◽  
Author(s):  
Nancy Merino ◽  
Yan Qu ◽  
Rula A. Deeb ◽  
Elisabeth L. Hawley ◽  
Michael R. Hoffmann ◽  
...  
Keyword(s):  
Polyfluoroalkyl Substances ◽  
Perfluoroalkyl And Polyfluoroalkyl Substances

Structure-Based Virtual Screening of Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) as Endocrine Disruptors of Androgen Receptor Activity Using Molecular Docking and Machine Learning

2020 ◽  
Author(s):  
Azhagiya Singam Ettayapuram Ramaprasad ◽  
Phum Tachachartvanich ◽  
Denis Fourches ◽  
Anatoly Soshilov ◽  
Jennifer C.Y. Hsieh ◽  
...  
Keyword(s):  
Machine Learning ◽  
Molecular Docking ◽  
Androgen Receptor ◽  
Endocrine Disruptors ◽  
Hormone Receptors ◽  
Steroid Hormone Receptors ◽  
Machine Learning Techniques ◽  
Support Vector ◽  
Polyfluoroalkyl Substances ◽  
Perfluoroalkyl And Polyfluoroalkyl Substances

Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) pose a substantial threat as endocrine disruptors, and thus early identification of those that may interact with steroid hormone receptors, such as the androgen receptor (AR), is critical. In this study we screened 5,206 PFASs from the CompTox database against the different binding sites on the AR using both molecular docking and machine learning techniques. We developed support vector machine models trained on Tox21 data to classify the active and inactive PFASs for AR using different chemical fingerprints as features. The maximum accuracy was 95.01% and Matthew’s correlation coefficient (MCC) was 0.76 respectively, based on MACCS fingerprints (MACCSFP). The combination of docking-based screening and machine learning models identified 29 PFASs that have strong potential for activity against the AR and should be considered priority chemicals for biological toxicity testing.

scholarly journals Presence of Perfluoroalkyl and Polyfluoroalkyl Substances (PFAS) In Food Contact Materials (FCM) and Its Migration to Food

Foods ◽  
2021 ◽  
Vol 10 (7) ◽  
pp. 1443
Author(s):  
Arabela Ramírez Carnero ◽  
Antía Lestido-Cardama ◽  
Patricia Vazquez Loureiro ◽  
Letricia Barbosa-Pereira ◽  
Ana Rodríguez Bernaldo de Quirós ◽  
...  
Keyword(s):  
Fast Food ◽  
Food Packaging ◽  
Health Concern ◽  
Contact Materials ◽  
Food Contact Materials ◽  
Food Contact ◽  
Contaminated Food ◽  
Polyfluoroalkyl Substances ◽  
And Storage ◽  
Perfluoroalkyl And Polyfluoroalkyl Substances

Perfluoroalkyl and polyfluoroalkyl substances (PFAS) are synthetic chemical compounds widely used in different industry fields including food contact materials (FCM), providing resistance to fat and humidity, and non-stick properties. PFAS enter into the food chain directly from the intake of contaminated food or indirectly from the migration of the FCM into the food. This exposure published in different research highlights a public health concern. Therefore, it is necessary to perform analysis of the content of different FCM and evaluate the migration from the FCM under normal conditions of use and storage. This bibliographical review proves that different perfluoroalkyl and polyfluoroalkyl compounds are detected in fast food packaging, microwave popcorn bags, and frying pans, among others. Furthermore, it shows the conditions or factors that favor the migration of the PFAS from the FCM into the food.

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