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A New Straightforward Method for Lipophilicity (logP) Measurement using 19F NMR Spectroscopy
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Published on: January 30, 2019

LogD: lipophilicity for ionisable compounds.

Melanie Kah1, Colin D Brown2

  • 1Central Science Laboratory, Sand Hutton, York YO41 1LZ, UK.

Chemosphere
|June 21, 2008
PubMed
Summary
This summary is machine-generated.

The octanol/water partition coefficient (Kow) is pH-dependent for ionizable pesticides. Accurate environmental predictions require measuring Kow across environmental pH ranges using validated methods.

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Area of Science:

  • Environmental Chemistry
  • Environmental Science

Background:

  • The octanol/water partition coefficient (Kow) is crucial for predicting environmental contaminant behavior.
  • Ionizable compounds, common in water contamination, exhibit pH-dependent Kow values due to varying polarity of neutral and ionic species.

Purpose of the Study:

  • To highlight the critical need for pH-dependent Kow determination for ionizable pesticides.
  • To compare different methods for measuring Kow in ionizable compounds.

Main Methods:

  • Literature data review.
  • pH metric method for Kow measurement.
  • Computational prediction using five computer programs.

Main Results:

  • Kow values for ionizable pesticides are significantly influenced by pH.
  • Discrepancies in literature Kow values may stem from uncontrolled pH and ionic strength.
  • Comparison of measured and calculated Kow values across different methods.

Conclusions:

  • Accurate Kow values for ionizable pesticides must be measured across relevant environmental pH ranges.
  • Careful selection of Kow data from literature or use of appropriate measurement methods is essential for reliable environmental predictions.
  • Validated methods like the pH metric approach are vital for ionizable compounds.