Tropospheric reactivity with oxidants of Volatile Organic Compounds (VOCs)

The kinetic rate constants for the degradation reactions by tropospheric oxidants (hydroxyl and nitrate radicals , ozone) of heterogeneous Volatile Organic Compounds (VOCs) have been modelled by regression models (Multiple Linear Regression, MLR) using different kind of theoretical molecular descriptors, selected by Genetic Algorithms. Ranking of VOCs for their combined atmospheric degradability has been modelled by QSAR, in order to propose useful tools for the highlighting (also before the synthesis) of chemicals potentially persistent in troposphere.

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