The System of Self-Consistent Models: The Case of Henry’s Law Constants
Data on Henry’s law constants make it possible to systematize geochemical conditions affecting atmosphere status and consequently triggering climate changes. The constants of Henry’s law are desired for assessing the processes related to atmospheric contaminations caused by pollutants. The most impo...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/20/7231 |
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| author | Andrey A. Toropov Alla P. Toropova Alessandra Roncaglioni Emilio Benfenati Danuta Leszczynska Jerzy Leszczynski |
| author_facet | Andrey A. Toropov Alla P. Toropova Alessandra Roncaglioni Emilio Benfenati Danuta Leszczynska Jerzy Leszczynski |
| author_sort | Andrey A. Toropov |
| collection | DOAJ |
| description | Data on Henry’s law constants make it possible to systematize geochemical conditions affecting atmosphere status and consequently triggering climate changes. The constants of Henry’s law are desired for assessing the processes related to atmospheric contaminations caused by pollutants. The most important are those that are capable of long-term movements over long distances. This ability is closely related to the values of Henry’s law constants. Chemical changes in gaseous mixtures affect the fate of atmospheric pollutants and ecology, climate, and human health. Since the number of organic compounds present in the atmosphere is extremely large, it is desirable to develop models suitable for predictions for the large pool of organic molecules that may be present in the atmosphere. Here, we report the development of such a model for Henry’s law constants predictions of 29,439 compounds using the CORAL software (2023). The statistical quality of the model is characterized by the value of the coefficient of determination for the training and validation sets of about 0.81 (on average). |
| first_indexed | 2024-03-10T21:00:38Z |
| format | Article |
| id | doaj.art-5e8b6ecec92f4f7ab8e2c2054cd194fc |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T21:00:38Z |
| publishDate | 2023-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-5e8b6ecec92f4f7ab8e2c2054cd194fc2023-11-19T17:34:41ZengMDPI AGMolecules1420-30492023-10-012820723110.3390/molecules28207231The System of Self-Consistent Models: The Case of Henry’s Law ConstantsAndrey A. Toropov0Alla P. Toropova1Alessandra Roncaglioni2Emilio Benfenati3Danuta Leszczynska4Jerzy Leszczynski5Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, ItalyLaboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, ItalyLaboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, ItalyLaboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, ItalyInterdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS 39217-0510, USAInterdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, 1400 J. R. Lynch Street, Jackson, MS 39217-0510, USAData on Henry’s law constants make it possible to systematize geochemical conditions affecting atmosphere status and consequently triggering climate changes. The constants of Henry’s law are desired for assessing the processes related to atmospheric contaminations caused by pollutants. The most important are those that are capable of long-term movements over long distances. This ability is closely related to the values of Henry’s law constants. Chemical changes in gaseous mixtures affect the fate of atmospheric pollutants and ecology, climate, and human health. Since the number of organic compounds present in the atmosphere is extremely large, it is desirable to develop models suitable for predictions for the large pool of organic molecules that may be present in the atmosphere. Here, we report the development of such a model for Henry’s law constants predictions of 29,439 compounds using the CORAL software (2023). The statistical quality of the model is characterized by the value of the coefficient of determination for the training and validation sets of about 0.81 (on average).https://www.mdpi.com/1420-3049/28/20/7231Henry’s law constantSMILESQSPRMonte Carlo methodsystem of self-consistent modelsCORAL software |
| spellingShingle | Andrey A. Toropov Alla P. Toropova Alessandra Roncaglioni Emilio Benfenati Danuta Leszczynska Jerzy Leszczynski The System of Self-Consistent Models: The Case of Henry’s Law Constants Molecules Henry’s law constant SMILES QSPR Monte Carlo method system of self-consistent models CORAL software |
| title | The System of Self-Consistent Models: The Case of Henry’s Law Constants |
| title_full | The System of Self-Consistent Models: The Case of Henry’s Law Constants |
| title_fullStr | The System of Self-Consistent Models: The Case of Henry’s Law Constants |
| title_full_unstemmed | The System of Self-Consistent Models: The Case of Henry’s Law Constants |
| title_short | The System of Self-Consistent Models: The Case of Henry’s Law Constants |
| title_sort | system of self consistent models the case of henry s law constants |
| topic | Henry’s law constant SMILES QSPR Monte Carlo method system of self-consistent models CORAL software |
| url | https://www.mdpi.com/1420-3049/28/20/7231 |
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