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...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Molecules (Basel, Switzerland) Switzerland), 2023-10, Vol.28 (20), p.7231
Hauptverfasser: Toropov, Andrey A., Toropova, Alla P., Roncaglioni, Alessandra, Benfenati, Emilio, Leszczynska, Danuta, Leszczynski, Jerzy
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung: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).
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules28207231