QSAR models for the ozonation of diverse volatile organic compounds at different temperatures.

ABSTRACT: In order to assess the fate and persistence of volatile organic compounds (VOCs) in the atmosphere, it is necessary to determine their oxidation rate constants for their reaction with ozone (k_O3). However, given that experimental values of k_O3 are only available for a few hundred compounds and their determination is expensive and time-consuming, developing predictive models for k_O3 is of great importance. Thus, this study aimed to develop reliable quantitative structure-activity relationship (QSAR) models for 302 values of 149 VOCs across a broad temperature range (178-409 K). The model was constructed based on the combination of a simplified molecular-input line-entry system (SMILES) and temperature as

SUBMITTER: Azimi A 

PROVIDER: S-EPMC10918768 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature