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Comparison of log P values obtained from CAChe and other sources
Matthew E McKenzie1, Barbara B Martin, Dean F Martin
1Institute for Environmental Studies, Department of Chemistry, University of South Florida, Tampa, Florida 33620, USA.
Summary
This study calculated partition coefficients (log P) for 120 compounds using CAChe software. Results show excellent correlation with literature values, though discrepancies exist for esters and ketones.
Area of Science:
- Computational Chemistry
- Physical Organic Chemistry
Background:
- Partition coefficients (P) are crucial physicochemical properties.
- Log P values are widely used to correlate various chemical and biological properties.
Purpose of the Study:
- To calculate and validate partition coefficients (log P) for diverse organic compounds.
- To assess the accuracy of CAChe software in predicting log P values.
- To identify compound classes with potential discrepancies in predicted versus reported log P.
Main Methods:
- Log P values were computed for approximately 120 compounds using CAChe software.
- Calculated log P values were compared against literature data.
- Statistical correlation analysis (r value) was performed to assess agreement.
Main Results:
- An excellent correlation (r = 0.973, N = 120) was observed between calculated and literature log P values.
- Good agreement was found for alcohols, acids, amines, phenols, and hydrocarbons.
- Significant discrepancies were noted for esters and ketones, with calculated values being lower and higher than reported, respectively.
Conclusions:
- CAChe software provides reliable log P predictions for many compound classes.
- Esters and ketones represent specific chemical groups requiring further investigation for accurate log P prediction.
- Understanding these discrepancies is vital for accurate property correlation in drug discovery and environmental science.