Comparison of the Performance of Selected Commercially Available Programs for the Estimation of the Logarithm of the Octanol-Water Partition Coefficient, Log P
Technical rept. Apr 2000-Apr 2001
HUMAN EFFECTIVENESS DIRECTORATE WRIGHT-PATTERSON AFB OH OPERATIONAL TOXICOLOGY BRANCH
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This report documents a comparative study on the performance of five commercially available programs that perform a total of eight different computational methods for the estimation of the logarithm of the octanol-water partition coefficient log P. The choice of the programs for employment was based on cost and the need for a comparison of the fragment-based and nonfragment-based methodologies. A database of 150 compounds, for which the log P value is accurately known, has been accumulated and the bank of programs utilized to give eight estimated values for the log P of each compound. Each of the eight sets of 150 data points has been evaluated on the basis of the square of the correlation coefficient, and the slope and intercept of the linear best-fit line as calculated by Microsoft Excel 97 when the data is plotted against the corresponding experimental values. This report compares the performance of the eight different computational methods, with respect to specific structural characteristics, based on the above graphical parameters. This study also found that the accuracy and precision of each of the methods is dependent on the hydrophobicity and structural classification of the compounds under scrutiny.
- Statistics and Probability