Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling
Per- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, resulting in limited experimental data. In this study, we empl...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-03-01
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| Series: | Environment International |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0160412024001545 |
| _version_ | 1797248447333531648 |
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| author | Michalina Mudlaff Anita Sosnowska Leonid Gorb Natalia Bulawska Karolina Jagiello Tomasz Puzyn |
| author_facet | Michalina Mudlaff Anita Sosnowska Leonid Gorb Natalia Bulawska Karolina Jagiello Tomasz Puzyn |
| author_sort | Michalina Mudlaff |
| collection | DOAJ |
| description | Per- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, resulting in limited experimental data. In this study, we employed a combination of physics-based methods and data-driven models to address gaps in PFAS bioaccumulation potential. Using the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) method, we predicted n-octanol/water partition coefficients (logKOW), crucial for PFAS bioaccumulation. Our developed Quantitative Structure-Property Relationship (QSPR) model exhibited high accuracy (R2 = 0.95, RMSEC = 0.75) and strong predictive ability (Q2LOO = 0.93, RMSECV = 0.83). Leveraging the extensive NORMAN, we predicted logKOW for over 4,000 compounds, identifying 244 outliers out of 4519. Further categorizing the database into eight Organisation for Economic Co-operation and Development (OECD) categories, we confirmed fluorine atoms role in enhanced bioaccumulation. Utilizing predicted logKOW, water solubility logSW, and vapor pressure logVP values, we calculated additional physicochemical properties that are responsible for the transport and dispersion of PFAS in the environment. Parameters such as Henry’s Law (kH), air–water partition coefficient (KAW), octanol–air coefficient (KOA), and soil adsorption coefficient (KOC) exhibited favorable correlations with literature data (R2 > 0.66). Our study successfully filled data gaps, contributing to the understanding of ubiquitous PFAS in the environment and estimating missing physicochemical data for these compounds. |
| first_indexed | 2024-04-24T20:14:44Z |
| format | Article |
| id | doaj.art-e96e82fd7fda47c29fc309c03f60d70d |
| institution | Directory Open Access Journal |
| issn | 0160-4120 |
| language | English |
| last_indexed | 2024-04-24T20:14:44Z |
| publishDate | 2024-03-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Environment International |
| spelling | doaj.art-e96e82fd7fda47c29fc309c03f60d70d2024-03-23T06:22:24ZengElsevierEnvironment International0160-41202024-03-01185108568Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modelingMichalina Mudlaff0Anita Sosnowska1Leonid Gorb2Natalia Bulawska3Karolina Jagiello4Tomasz Puzyn5QSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, PolandQSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, 80-308 Gdansk, Poland; Corresponding authors at: QSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland.QSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland; Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150 Zabolotnogo str., 03680 Kyiv, UkraineQSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, 80-308 Gdansk, PolandQSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, 80-308 Gdansk, PolandQSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, 80-308 Gdansk, Poland; Corresponding authors at: QSAR Lab, Trzy Lipy 3, 80-172 Gdańsk, Poland.Per- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, resulting in limited experimental data. In this study, we employed a combination of physics-based methods and data-driven models to address gaps in PFAS bioaccumulation potential. Using the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) method, we predicted n-octanol/water partition coefficients (logKOW), crucial for PFAS bioaccumulation. Our developed Quantitative Structure-Property Relationship (QSPR) model exhibited high accuracy (R2 = 0.95, RMSEC = 0.75) and strong predictive ability (Q2LOO = 0.93, RMSECV = 0.83). Leveraging the extensive NORMAN, we predicted logKOW for over 4,000 compounds, identifying 244 outliers out of 4519. Further categorizing the database into eight Organisation for Economic Co-operation and Development (OECD) categories, we confirmed fluorine atoms role in enhanced bioaccumulation. Utilizing predicted logKOW, water solubility logSW, and vapor pressure logVP values, we calculated additional physicochemical properties that are responsible for the transport and dispersion of PFAS in the environment. Parameters such as Henry’s Law (kH), air–water partition coefficient (KAW), octanol–air coefficient (KOA), and soil adsorption coefficient (KOC) exhibited favorable correlations with literature data (R2 > 0.66). Our study successfully filled data gaps, contributing to the understanding of ubiquitous PFAS in the environment and estimating missing physicochemical data for these compounds.http://www.sciencedirect.com/science/article/pii/S0160412024001545Per- and polyfluorinated alkyl substances (PFAS)Theoretical chemistryQSPRN-octanol/water partition coefficient |
| spellingShingle | Michalina Mudlaff Anita Sosnowska Leonid Gorb Natalia Bulawska Karolina Jagiello Tomasz Puzyn Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling Environment International Per- and polyfluorinated alkyl substances (PFAS) Theoretical chemistry QSPR N-octanol/water partition coefficient |
| title | Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling |
| title_full | Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling |
| title_fullStr | Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling |
| title_full_unstemmed | Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling |
| title_short | Environmental impact of PFAS: Filling data gaps using theoretical quantum chemistry and QSPR modeling |
| title_sort | environmental impact of pfas filling data gaps using theoretical quantum chemistry and qspr modeling |
| topic | Per- and polyfluorinated alkyl substances (PFAS) Theoretical chemistry QSPR N-octanol/water partition coefficient |
| url | http://www.sciencedirect.com/science/article/pii/S0160412024001545 |
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