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Citation: Lai Lu-Hua, Wang Ren-Xiao, Tang You-Qi. A New Model for Calculating logP for Organic Compounds[J]. Acta Physico-Chimica Sinica, ;1994, 10(11): 963-965. doi: 10.3866/PKU.WHXB19941101 shu

A New Model for Calculating logP for Organic Compounds

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

Received Date: 12 July 1994
Available Online: 15 November 1994

logP is an important parameter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method, we proposed a new al rithm called XLOGP by introducing atomic parameters like atom accessible surfaces, van der Waals volumes and partial charges. Step-wise multiple regression on a test set of 400 organic compounds were carried out. The model was then tested by cross-validation. The final correlation coefficient for the whole data set fitting and for cross -validation is 0.982 and 0.971, respectively. This shows that the model obtained is valid both at data fitting and at prediction. Compared to other al rithm, this method can discriminate a common atom or fragment in different environment.
- Patition coefficient,
- Fragment addition,
- Atom parameters,
- Organic compound
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