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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...

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Autores principales: Toropov, Andrey A., Toropova, Alla P., Roncaglioni, Alessandra, Benfenati, Emilio, Leszczynska, Danuta, Leszczynski, Jerzy
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
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).
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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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