The System of Self-Consistent Models: The Case of Henry’s Law Constants
Andrey A. Toropov,
Alla P. Toropova,
Alessandra Roncaglioni,
Emilio Benfenati,
Danuta Leszczynska,
Jerzy Leszczynski
Affiliations
Andrey A. Toropov
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Alla P. Toropova
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Alessandra Roncaglioni
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Emilio Benfenati
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156 Milano, Italy
Danuta Leszczynska
Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS 39217-0510, USA
Jerzy Leszczynski
Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, 1400 J. R. Lynch Street, Jackson, MS 39217-0510, USA
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).
