A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients

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Article discussing a general treatment of solubility and a description and analysis of a principal component analysis (PCA) model for Ostwald solubility coefficients.

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9 p.

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Tulp, Indrek; Dobchev, Dimitar A.; Katritzky, Alan R.; Acree, William E. (William Eugene) & Maran, Uko, 1966- July 1, 2010.

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Article discussing a general treatment of solubility and a description and analysis of a principal component analysis (PCA) model for Ostwald solubility coefficients.

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9 p.

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Reprinted with permission from the Journal of Organic Chemistry. Copyright 2010 American Chemical Society.

Abstract: Principal component analysis (PCA) of a large data matrix (153 solvents × 396 solutes) for Ostwald solubility coefficients (log L) resulted in a two-component model covering 98.6% of the variability. Analysis of the principal components exposed the structural characteristics of solutes and solvents that codify interactions which determine the behavior of a chemical in the surrounding media. The pattern revealed by PCA analysis distinguishes solutes according to the molecular size, functional groups, and electrostatic interactions, such as polarity and hydrogen-bonding donor and acceptor properties.

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  • Journal of Chemical Information and Modeling, 2010, Washington DC: American Chemical Society, pp. 1275-1283

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  • Publication Title: Journal of Chemical Information and Modeling
  • Volume: 50
  • Issue: 7
  • Page Start: 1275
  • Page End: 1283
  • Peer Reviewed: Yes

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  • July 1, 2010

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  • July 24, 2013, 1:20 p.m.

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  • May 14, 2014, 12:22 p.m.

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Tulp, Indrek; Dobchev, Dimitar A.; Katritzky, Alan R.; Acree, William E. (William Eugene) & Maran, Uko, 1966-. A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients, article, July 1, 2010; [Washington, DC]. (digital.library.unt.edu/ark:/67531/metadc174722/: accessed September 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.