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Physicochemical descriptors for organic compounds of environmental importance

Al-Hussaini, Amal J. M.; (2003) Physicochemical descriptors for organic compounds of environmental importance. Doctoral thesis (Ph.D), UCL (University College London). Green open access

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The work presented may be divided into three sections: In the first section the solvation descriptors for the 209 polychlorobiphenyls (PCBs) have been determined, from data on gas-liquid chromatographic (GLC) experiments, together with more limited data from high-performance liquid chromatography (HPLC) experiments and on octanol-water partition coefficients (log Poet). The descriptors are the excess molar refraction (R2), the dipolarity/polarizability (112), the overall hydrogen bond basicity (σβH2), the logarithm of gas- hexadecane partition coefficient (log L16) and the McGowan volume (Vx). The calculated descriptors for the PCBs were linearly related to the number of chlorine atoms, with due regard to the position of the chlorine atoms. The effect for ortho-substitution was noted, so that the sets of the descriptors for the PCBs were divided into three groups. From the obtained equations, descriptors for any of the 209 PCBs could be calculated by fitting a given PCBs to a specific group. Using the calculated descriptors, values of log Poet were predicted for all the PCBs. Good agreement with experimentally obtained log Poet values was found where the latter were available. The aqueous solubility, as log Sw, was also calculated and compared with experimental values. As future work, more properties could be calculated using these descriptors, and possibly other descriptors related to solute shape. In the second section, the same descriptors were determined for the 75 polchloronaphthalenes (PCNs) using literature data on various properties. Using these descriptors, it was possible to estimate for all 75 (PCNs) values of log Poct, log Sw, the gas-water partition coefficient, as log KW, and the gas-dry octanol partition coefficient, as log Koct. In the third section literature data on various physicochemical properties of N-nitrosodialkylamines were similarly analyzed to yield descriptors for these compounds. From these descriptors, a number of important properties have been estimated, including the gas-water and water-octanol partition coefficients.

Type: Thesis (Doctoral)
Qualification: Ph.D
Title: Physicochemical descriptors for organic compounds of environmental importance
Open access status: An open access version is available from UCL Discovery
Language: English
Additional information: Thesis digitised by ProQuest.
Keywords: Applied sciences; Polychlorobiphenyls
URI: https://discovery.ucl.ac.uk/id/eprint/10099884
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