Skip to main content

Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances

Abstract

Optimal descriptors calculated with international chemical identifier have been used to construct one-variable model of the normal boiling points of acyclic carbonyl substances. Attempts to calculate the model for three splits into training and test sets gave stable results. Statistical quality of the model is n = 150, r 2 = 0.9825, s = 4.96 °C, F = 8,312 (training set) and n = 50, r 2 = 0.9791, s = 4.68 °C, F = 2,249 (test set).

This is a preview of subscription content, access via your institution.

References

  1. Vidal D., Thormann M., Pons M.: J. Chem. Inf. Model. 45, 386–393 (2005)

    Article  CAS  Google Scholar 

  2. Toropov A.A., Toropova A.P., Mukhamedzhanova D.V., Gutman I.: Indian J. Chem. A 44, 1545–1552 (2005)

    Google Scholar 

  3. Toropov A.A., Leszczynska D., Leszczynski J.: Chem. Phys. Lett. 441, 119–122 (2007)

    Article  CAS  Google Scholar 

  4. Toropov A.A., Toropova A.P., Raska I. Jr.: Eur. J. Med. Chem. 43, 714–740 (2008)

    Article  CAS  Google Scholar 

  5. Toropov A.A., Benfenati E.: Bioorg. Med. Chem. 16, 4801–4809 (2008)

    Article  CAS  Google Scholar 

  6. Toropov A.A., Toropova A.P., Benfenati E.: Chem. Phys. Lett. 461, 343–347 (2008)

    Article  CAS  Google Scholar 

  7. http://wwmm.ch.cam.ac.uk/inchifaq/

  8. http://www.warr.com/inchi.pdf

  9. http://toxnet.nlm.nih.gov/

  10. http://webbook.nist.gov/chemistry/

  11. Balaban A.T., Mills D., Basak S.C.: J. Chem. Inf. Comput. Sci. 39, 758–764 (1999)

    CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Andrey A. Toropov.

Electronic Supplementary Material

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Toropov, A.A., Toropova, A.P., Benfenati, E. et al. Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances. J Math Chem 47, 355 (2010). https://doi.org/10.1007/s10910-009-9574-9

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s10910-009-9574-9

Keywords

  • QSPR
  • InChI
  • Normal boiling point
  • Acyclic carbonyl compounds