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Determination and QSPR analysis of log Kow and log Koc for fluorine containing benzene derivatives |
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| Authors: | Hong Yang Chunrong Tian Li Li Shuokui Han Liansheng Wang Zheng Zhang |
| Affiliation: | 1. Department of Environmental Science and Engineering , Nanjing University , Nanjing, 210093, P.R. China;2. Department of Chemistry , Nanjing University , Nanjing, 210093, P.R. China |
| Abstract: | Octanol‐water partition coefficients (Kow) and soil organic carbon sorption coefficients (Koc) were determined for 14 fluorinated benzene derivatives. Quantitative structure‐property relationships were developed using molecular connectivity indices and quantum chemical parameters to analyze the most significant factors influencing these physico‐chemical properties of the compounds. The substitution by F in benzene derivatives has greater influence on Koc than on Kow. |
| Keywords: | Octanol‐water partition coefficient soil organic carbon sorption coefficient molecular connectivity indices quantum chemical parameters fluorine containing benzene derivatives |