Liu, Yawei published the artcileQuantitative structure activity relationship (QSAR) modeling of the degradability rate constant of volatile organic compounds (VOC) by OH radicals in atmosphere, Recommanded Product: 3-Pentanol, the main research area is modeling atm volatile organic degradability hydroxyl radical reaction; volatile organic quant structure activity relationship atm degradation; Hydroxyl radical; Multiple linear regression; QSAR; Reaction rate constant; Volatile organic compounds.
reactions with OH- is an important way to remove most volatile organic compounds (VOC) from the atm.; thus, the reaction rate constant (kOH) is important to assess the VOC persistence and exposure risk, and is greatly significant to evaluate the VOC ecol. risk. Fukui indexes and bond order largely affect VOC degradation, but to date, quant. structure activity relationship (QSAR) models for VOC degradation have rarely considered these two factors. these factors were assessed along with other relevant quant. parameters. a total of 180 substances were divided into training (144 substances) and test (36 substances) sets used to build and validate QSAR models, resp. internal/external verification and y-randomization tests showed the established model had excellent stability and reliability. HOMO energy, possible attack by radicals, and chem. bond cleavage were the main factors affecting VOC removal. the scope of the application domain was determined and model robustness was further verified.
Science of the Total Environment published new progress about Air pollution. 584-02-1 belongs to class alcohols-buliding-blocks, name is 3-Pentanol, and the molecular formula is C5H12O, Recommanded Product: 3-Pentanol.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts