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Citation: Wang Ren-Xiao, Fu Ying, Lai Lu-Hua. A New Method for Calculating Partition Coefficients of Organic Compounds[J]. Acta Physico-Chimica Sinica, ;1997, 13(01): 1-4. doi: 10.3866/PKU.WHXB19970101 shu

A New Method for Calculating Partition Coefficients of Organic Compounds

1.
Institute of Physical Chemsitry,Peking University,Beijing 100871

Received Date: 8 October 1996
Available Online: 15 January 1997

A new method is presented for the calculation of octanol/water partition coefficients. On the basis of summation of atomic contributions, our al rithm, namely; XLOGP, also incorporate correction factors into the calculation. Multivariate regression analysis was performed on a training database of 1831 organic compounds with diverse structures to give the final model. The correlation coefficients for the whole set fitting is 0.968 and the standard deviation is 0.37. The result shows that our model is accurate enough for logP estimation in QSAR studies. Compared to other similar approaches, our method gives better results and is more convenient to use.
- Partition coefficient,
- Atomic contribution,
- Correction factor,
- XLOGP
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