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WANTED: A Home for an Orphaned Chemical Database

Published/Copyright: December 16, 2016
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Chemistry International
From the journal Chemistry International Volume 38 Issue 6

LOGKOW—a databank of evaluated octanol-water partition coefficients

The octanol-water partition coefficient (Log Kow, Log P) is a laboratory-measured property of a pure substance (gas, liquid or solid). Its importance for chemists is comparable to that of vapour pressure, solubility, Henry’s law constant, melting and boiling points, etc. In particular, partition coefficients have been used extensively:

  1. in the design of new drugs and pharmaceuticals

  2. as a key parameter for modeling the fate of organic pollutants in soil, natural waters and the atmosphere

  3. as a quantitative measure of the hydrophilic/lipophilic balance of an organic compound

  4. in investigation of quantitative structure-activity relationships (QSAR) of organic compounds

The database was created in 1987 and has been continuously updated ever since. Currently it contains experimental data on about 29,000 organic and organometallic compounds. LOGKOW contains no calculated or estimated data.

Each compound is identified by molecular formula, IUPAC name, and Chemical Abstracts Registry Number. A pKa value is given, where appropriate. Also included is a S.M.I.L.E.S. string of characters which represents the three-dimensional structure (connectivity) of the molecule. For every numerical Log Kow datum, a literature source reference is given, in Chemical Abstracts style. Also, experimental conditions of measurement are noted (temperature, equilibration method, analytical method, nature of the aqueous phase, and which phases were analyzed). If the original data source reference gave a reference describing the experimental method, this secondary reference was included. Where warranted, a Recommended Log Kow value is indicated. The database can be searched by the molecular formula or Registry Number of the compound of interest.

The database, as a Java application, was hosted for 10 years by the National Research Council of Canada (Ottawa), with free access available via the Internet. The database, although it still exists, is no longer generally available for the use of chemists. The present communication is a call for an appropriate institution to restore LOGKOW to its rightful place on the Internet.

For further information, contact:

James Sangster, Sangster Research Laboratories

P. O. Box 49562

5122 Côte-des-Neiges

Montreal, Quebec, Canada

H3T 2A5

Telephone: +1- 514-340-4711, #3922

Online erschienen: 2016-12-16
Erschienen im Druck: 2016-12-1

©2016 by Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. Masthead - Full issue pdf
  2. Contents
  3. Vice-President’s Column
  4. IUPAC— Holding the International Chemistry Family Together
  5. Stamps International
  6. Reaching Out for the Sun
  7. Features
  8. IChO-48—An Extraordinary Olympiad of Chemistry
  9. SAICM Science Sector and IUPAC Activities
  10. The Solar Army
  11. IUPAC Wire
  12. Chemistry International Goes Seasonal
  13. Future of the Chemical Sciences
  14. IUPAC 2017 Distinguished Women in Chemistry or Chemical Engineering—Call for Nominations
  15. 2017 IUPAC-Solvay International Award For Young Chemists
  16. IUPAC100 Logo Competition
  17. UNESCO/PhosAgro/IUPAC Green Chemistry for Life Program
  18. Hanwha Total IUPAC Young Scientist Award 2016
  19. DSM Materials Sciences Award 2016 Goes to Professor Steven P. Armes
  20. WANTED: A Home for an Orphaned Chemical Database
  21. Project Place
  22. Identifying International Chemical Identifier (InChI) Enhancements—QR Codes and Industry Applications
  23. Categorizing Chalcogen, Pnictogen, and Tetrel Bonds, and Other Interactions Involving Groups 14-16 Elements
  24. Standardization of Electrical Energy Per Order (EEO) Reporting for UV/H2O2 Reactors
  25. Isotopes Matter
  26. Materials on the Nanoscale—Uniform Description System Version 2.0
  27. Making an imPACt
  28. How to Name New Chemical Elements (IUPAC Recommendations 2016)
  29. Vocabulary of Concepts and Terms in Chemometrics (IUPAC Recommendations 2016)
  30. Glossary of Terms Used in Extraction (IUPAC Recommendations 2016)
  31. Extraction for Analytical Scale Sample Preparation (IUPAC Technical Report)
  32. Review of Footnotes and Annotations to the 1949–2013 Tables of Standard Atomic Weights and Tables of Isotopic Compositions of the Elements (IUPAC Technical Report)
  33. Guidelines for Measurement of Luminescence Spectra and Quantum Yields of Inorganic and Organometallic Compounds in Solution and Solid State (IUPAC Technical Report)
  34. Bookworm
  35. Storing Energy, with Special Reference to Renewable Energy Sources
  36. Chemistry Beyond Chlorine
  37. POLYCHAR 23—World Forum on Advanced Materials
  38. Macromolecular Complexes Part I and II
  39. Polymer-Solvent Complexes and Intercalates POLYSOLVAT-10
  40. A Draft Framework for Understanding SDG Interactions
  41. Up for Discussion
  42. Is it possible to extend the Cahn-Ingold-Prelog priority rules to supramolecular structures and coordination compounds using lone pairs?
  43. Preliminary Property Design for Ionic Solids and Liquids
  44. Conference Call
  45. New Chemistries for Phytomedicines and Crop Protection Chemicals
  46. Science: How Close to Open?
  47. Chemical Safety and Security in a Rapidly Changing World
  48. POLYCHAR 24 World Forum Advanced Materials
  49. Polymers and Organic Chemistry (POC-16)
  50. Phosphorus Chemistry
  51. Where 2B & Y
  52. Solutions for Drug-Resistant Infections
  53. Macro- and Supramolecular Architectures and Materials
  54. Colloquium Spectroscopicum Internationale
  55. Introduction to the World of Chemical Data—an OnLine College Course (OLCC) on Cheminformatics
  56. Chemical Identifier
  57. Digital Cultural Heritage
  58. 16th International Meeting on Boron Chemistry (IMEBORON16)
  59. Mark Your Calendar
  60. Index 2016
https://doi.org/10.1515/ci-2016-0615

Articles in the same Issue

  1. Masthead - Full issue pdf
  2. Contents
  3. Vice-President’s Column
  4. IUPAC— Holding the International Chemistry Family Together
  5. Stamps International
  6. Reaching Out for the Sun
  7. Features
  8. IChO-48—An Extraordinary Olympiad of Chemistry
  9. SAICM Science Sector and IUPAC Activities
  10. The Solar Army
  11. IUPAC Wire
  12. Chemistry International Goes Seasonal
  13. Future of the Chemical Sciences
  14. IUPAC 2017 Distinguished Women in Chemistry or Chemical Engineering—Call for Nominations
  15. 2017 IUPAC-Solvay International Award For Young Chemists
  16. IUPAC100 Logo Competition
  17. UNESCO/PhosAgro/IUPAC Green Chemistry for Life Program
  18. Hanwha Total IUPAC Young Scientist Award 2016
  19. DSM Materials Sciences Award 2016 Goes to Professor Steven P. Armes
  20. WANTED: A Home for an Orphaned Chemical Database
  21. Project Place
  22. Identifying International Chemical Identifier (InChI) Enhancements—QR Codes and Industry Applications
  23. Categorizing Chalcogen, Pnictogen, and Tetrel Bonds, and Other Interactions Involving Groups 14-16 Elements
  24. Standardization of Electrical Energy Per Order (EEO) Reporting for UV/H2O2 Reactors
  25. Isotopes Matter
  26. Materials on the Nanoscale—Uniform Description System Version 2.0
  27. Making an imPACt
  28. How to Name New Chemical Elements (IUPAC Recommendations 2016)
  29. Vocabulary of Concepts and Terms in Chemometrics (IUPAC Recommendations 2016)
  30. Glossary of Terms Used in Extraction (IUPAC Recommendations 2016)
  31. Extraction for Analytical Scale Sample Preparation (IUPAC Technical Report)
  32. Review of Footnotes and Annotations to the 1949–2013 Tables of Standard Atomic Weights and Tables of Isotopic Compositions of the Elements (IUPAC Technical Report)
  33. Guidelines for Measurement of Luminescence Spectra and Quantum Yields of Inorganic and Organometallic Compounds in Solution and Solid State (IUPAC Technical Report)
  34. Bookworm
  35. Storing Energy, with Special Reference to Renewable Energy Sources
  36. Chemistry Beyond Chlorine
  37. POLYCHAR 23—World Forum on Advanced Materials
  38. Macromolecular Complexes Part I and II
  39. Polymer-Solvent Complexes and Intercalates POLYSOLVAT-10
  40. A Draft Framework for Understanding SDG Interactions
  41. Up for Discussion
  42. Is it possible to extend the Cahn-Ingold-Prelog priority rules to supramolecular structures and coordination compounds using lone pairs?
  43. Preliminary Property Design for Ionic Solids and Liquids
  44. Conference Call
  45. New Chemistries for Phytomedicines and Crop Protection Chemicals
  46. Science: How Close to Open?
  47. Chemical Safety and Security in a Rapidly Changing World
  48. POLYCHAR 24 World Forum Advanced Materials
  49. Polymers and Organic Chemistry (POC-16)
  50. Phosphorus Chemistry
  51. Where 2B & Y
  52. Solutions for Drug-Resistant Infections
  53. Macro- and Supramolecular Architectures and Materials
  54. Colloquium Spectroscopicum Internationale
  55. Introduction to the World of Chemical Data—an OnLine College Course (OLCC) on Cheminformatics
  56. Chemical Identifier
  57. Digital Cultural Heritage
  58. 16th International Meeting on Boron Chemistry (IMEBORON16)
  59. Mark Your Calendar
  60. Index 2016
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