Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (01): 1-4.doi: 10.3866/PKU.WHXB19970101

• Communication •     Next Articles

A New Method for Calculating Partition Coefficients of Organic Compounds

Wang Ren-Xiao,Fu Ying,Lai Lu-Hua   

  1. Institute of Physical Chemsitry,Peking University,Beijing 100871
  • Received:1996-10-08 Revised:1996-11-04 Published:1997-01-15
  • Contact: Lai Lu-Hua

Abstract:

A new method is presented for the calculation of octanol/water partition coefficients. On the basis of summation of atomic contributions, our algorithm, 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.

Key words: Partition coefficient, Atomic contribution, Correction factor, XLOGP