Polycyclic aromatic hydrocarbons: a QSPR study. Quantitative structure-property relationships.

M M Ferreira

doi:10.1016/s0045-6535(00)00275-7

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Polycyclic aromatic hydrocarbons: a QSPR study. Quantitative structure-property relationships.

M M Ferreira

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Abstract

This work deals with 48 substances composed exclusively of unsubstituted six-membered fused aromatic rings. In the first step, physicochemical properties which are relevant in environmental studies such as the boiling temperature (Tb), the retention index (RI), n-octanol/water partition coefficient (KOW) and solubility (S) are related with a series of electronic, geometric and topological descriptors. Among them are: electron affinity, the difference between electron affinity and ionization potential (GAP), Wiener, and connectivity indexes, volume, surface area, length-to-breadth ratio and enthalpy of formation. In a second step, these properties were incorporated into the descriptor matrix to build several quantitative structure-property relationships and to obtain prediction rules for the log KOC, log KOA, bioconcentration factor (BCF) and Henry's law constant (H). Finally, the photo-induced toxicity of freshwater organism Daphinia-Magna is modeled using the following transformed electronic descriptors: electron affinity, ionization potential and Gap.

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Animals Chemical Phenomena Chemistry, Physical Daphnia Models, Theoretical Polycyclic Aromatic Hydrocarbons Structure-Activity Relationship Toxicity Tests Water Pollutants, Chemical Journal Article

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M M Ferreira. 2001. Polycyclic aromatic hydrocarbons: a QSPR study. Quantitative structure-property relationships.. https://doi.org/10.1016/s0045-6535(00)00275-7

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