Modeling of atmospheric OH reaction rates using newly developed variable distance weighted zero order connectivity index

作者：Markelj Jernej; Pompe Matevz^*

来源：Atmospheric Environment, 2016, 131: 418-423.

DOI：10.1016/j.atmosenv.2016.02.022

• Modeling
• OH reactivity
• Partial reaction rate
• Variable connectivity index
• QSAR
• MACI

A new variable distance weighted zero order connectivity index was used for development of structure activity relationship for modeling reactivity of OH radical with alkanes and non-conjugated alkenes in the atmosphere. The proposed model is based on the assumptions that the total reaction rate can be obtained by summing all partial reaction rates and that all reaction sites are interrelated by influencing each other. The results suggest that these assumptions are justified. The model was compared with the EPA implemented model in the studied application domain and showed superior prediction capabilities. Further, optimized values of the weights that were used in our model permit some insight into mechanisms that govern the reaction OH + alkane/alkene. The most important conclusion is that the branching degree of the forming radical seems to play a major role in site specific reaction rates. Relative qualitative structural interpretation is possible, e.g. allylic site is suggested to be much more reactive than even tertiary spa carbon.
Novel modeling software MACI, which was developed in our lab and is now available for research purposes, was used for calculations. Various variable topological indices that are again starting to be recognized because of their great potentials in simplicity, fast calculations, very good correlations and structural information, were implemented in the program.

• 出版日期2016-4