Correlation and Estimation of Aqueous Solubilities of Polycyclic Aromatic Hydrocarbons

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Article on the correlation and estimation of aqueous solubilities of polycyclic aromatic hydrocarbons.

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7 p.

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Baker, Ronald J.; Acree, William E. (William Eugene) & Tsai, Chun-che 1984.

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Article on the correlation and estimation of aqueous solubilities of polycyclic aromatic hydrocarbons.

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7 p.

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Abstract: Quantitative structure-activity relationships have been studied for the aqueous solubilities of 25 polycyclic hydrocarbons (PAH) at 25°C. Multiple regression correlations are reported between aqueous solubility (X) and molecular size descriptor (molecular surface area, molecular volume or molecular weight), melting point temperature (MP), and a newly-defined molecular symmetry and structure descriptor (R · rd). A generalized correlation takes the form of log X = a0 + a1 (Molecular size descriptor) + a2 (MP-25) + a3 R · rd in which ai refers to the ith regression coefficient, R is a molecular redundancy index and rd is the summation of interatomic distances in a molecule. These correlations enable the aqueous solubility to be estimated from melting point temperatures and structural information. The 3-parameter expressions best predict the experimental solubilities and are superior to the 2-parameter expressions (a3 = 0) suggested in the past. For the majority of compounds considered, agreement between observed and estimated solubility is quite good. The correlations may also be useful in screening experimental solubility data for which serious discrepancies exist in the literature.

© Verlag Chemie GmbH, D-6940 Weinheim, 1984.

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  • Quantitative Structure-Activity Relationships, 1984, Weinheim: Verlag Chemie, pp. 10-16

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  • Publication Title: Quantitative Structure-Activity Relationships
  • Volume: 3
  • Issue: 1
  • Page Start: 10
  • Page End: 16
  • Pages: 7
  • Peer Reviewed: Yes

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  • 1984

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  • Oct. 2, 2015, 9:40 a.m.

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Baker, Ronald J.; Acree, William E. (William Eugene) & Tsai, Chun-che. Correlation and Estimation of Aqueous Solubilities of Polycyclic Aromatic Hydrocarbons, article, 1984; [Weinheim, Germany]. (digital.library.unt.edu/ark:/67531/metadc725817/: accessed April 26, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.