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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10609047/ https://www.ncbi.nlm.nih.gov/pubmed/37894710 http://dx.doi.org/10.3390/molecules28207231 |
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author | Toropov, Andrey A. Toropova, Alla P. Roncaglioni, Alessandra Benfenati, Emilio Leszczynska, Danuta Leszczynski, Jerzy |
author_facet | Toropov, Andrey A. Toropova, Alla P. Roncaglioni, Alessandra Benfenati, Emilio Leszczynska, Danuta Leszczynski, Jerzy |
author_sort | Toropov, Andrey A. |
collection | PubMed |
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). |
format | Online Article Text |
id | pubmed-10609047 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-106090472023-10-28 The System of Self-Consistent Models: The Case of Henry’s Law Constants Toropov, Andrey A. Toropova, Alla P. Roncaglioni, Alessandra Benfenati, Emilio Leszczynska, Danuta Leszczynski, Jerzy Molecules Article 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). MDPI 2023-10-23 /pmc/articles/PMC10609047/ /pubmed/37894710 http://dx.doi.org/10.3390/molecules28207231 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Toropov, Andrey A. Toropova, Alla P. Roncaglioni, Alessandra Benfenati, Emilio Leszczynska, Danuta Leszczynski, Jerzy The System of Self-Consistent Models: The Case of Henry’s Law Constants |
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 | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10609047/ https://www.ncbi.nlm.nih.gov/pubmed/37894710 http://dx.doi.org/10.3390/molecules28207231 |
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