The role of the dominant descriptor in targeted quantitative structure property relationships

Mordechai Shacham, Olaf Kahrs, Georgi St Cholakov, Roumiana P. Stateva, Wolfgang Marquardt, Neima Brauner

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

The targeted quantitative structure-property relationship (TQSPR) method of Brauner et al. [2006. A structurally "targeted" QSPR method for property prediction. Industrial & Engineering Chemistry Research 45, 8430-8437] is analyzed in this study with examples involving prediction of critical temperatures of hydrocarbons. Targeted are 108 hydrocarbons, for which experimental critical temperature values can be obtained from published sources. Each hydrocarbon structure is represented by 1630 calculated values of molecular descriptors. The availability of a wide variety of molecular descriptors and small training sets comprising compounds structurally similar to the target enables the detection of one, dominant descriptor, which is well correlated with a particular property and is sufficient to serve as a single predictor for this property. The analysis of the relationship between the dominant descriptor and property values for the training set and the target compound enables better understanding of the main causes for increased prediction errors. Based on this analysis, new quantitative indicators for assessing the reliability of the predicted property value are proposed, which may reduce considerably the uncertainty associated with property prediction.

Original languageEnglish
Pages (from-to)6222-6233
Number of pages12
JournalChemical Engineering Science
Volume62
Issue number22
DOIs
StatePublished - 1 Nov 2007

Keywords

  • Computational chemistry
  • Parameter identification
  • Process design
  • Product design
  • Property prediction
  • QSPR

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