scholarly journals A Chemical Category-Based Prioritization Approach for Selecting 75 Per- and Polyfluoroalkyl Substances (PFAS) for Tiered Toxicity and Toxicokinetic Testing

2019 ◽  
Vol 127 (1) ◽  
pp. 014501 ◽  
Author(s):  
Grace Patlewicz ◽  
Ann M. Richard ◽  
Antony J. Williams ◽  
Christopher M. Grulke ◽  
Reeder Sams ◽  
...  
Keyword(s):  
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.

Electrochemical Oxidation of Perfluorooctanesulfonate by Magnéli Phase Ti4O7 Electrode in the Presence of Trichloroethylene

2020 ◽  
Vol 1 (4) ◽  
Author(s):  
Peizeng Yang ◽  
Yaye Wang ◽  
Junhe Lu ◽  
Viktor Tishchenko ◽  
Qingguo Huang ◽  
...  
Keyword(s):  
Electrochemical Oxidation ◽  
Current Density ◽  
First Order ◽  
Degradation Rates ◽  
Oxidation Technology ◽  
Magnéli Phase ◽  
Polyfluoroalkyl Substances ◽  
Titanium Suboxide ◽  
Gas Tight ◽  
Magneli Phase

This study examined the degradation of perfluorooctanesulfonate (PFOS) in electrochemical oxidation (EO) processes in the presence of trichloroethylene (TCE). The EO experiment was performed in a gas-tight reactor using Magnéli phase titanium suboxide (Ti4O7) as the anode. The experimental data demonstrated that 75% of PFOS (2 μM) was degraded at 10 mA/cm2 current density in 30 min without TCE present in the solution, while the presence of 76 μM TCE apparently inhibited the degradation of PFOS, reducing its removal down to 53%. Defluorination ratio suggested that PFOS was significantly mineralized upon EO treatment, and it appeared to be not influenced by the presence of TCE. The respective pseudo-first order rate constants (kobs) of PFOS removal were 0.0471 and 0.0254 min-1 in the absence and presence of TCE. The degradation rates of both PFOS and TCE increased with current density rising from 2.5 to 20 mA/cm2. In the presence of TCE, chloride, chlorate, and perchlorate were formed that accounted for 79.7 %, 5.53%, and 1.51% of the total chlorine at 60 min. This work illustrates the promise of the Magnéli phase Ti4O7 electrode based electrochemical oxidation technology for degrading per- and polyfluoroalkyl substances (PFASs) and co-contaminants in groundwaters.

Rejection of per- and polyfluoroalkyl substances (PFASs) in aqueous film-forming foam by high-pressure membranes

2021 ◽  
Vol 188 ◽  
pp. 116546
Author(s):  
Charlie J. Liu ◽  
Timothy J. Strathmann ◽  
Christopher Bellona
Keyword(s):  
High Pressure ◽  
Film Forming ◽  
Polyfluoroalkyl Substances

Per- and Polyfluoroalkyl Substances (PFAS) in Breast Milk: Concerning Trends for Current-Use PFAS

2021 ◽  
Author(s):  
Guomao Zheng ◽  
Erika Schreder ◽  
Jennifer C. Dempsey ◽  
Nancy Uding ◽  
Valerie Chu ◽  
...  
Keyword(s):  
Breast Milk ◽  
Polyfluoroalkyl Substances
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