物理化学学报 >> 1997, Vol. 13 >> Issue (01): 1-4.doi: 10.3866/PKU.WHXB19970101

通讯    下一篇

计算有机化合物脂水分配系数的新方法

王任小,傅瑛,来鲁华   

  1. 北京大学物理化学研究所,北京 100871
  • 收稿日期:1996-10-08 修回日期:1996-11-04 发布日期:1997-01-15
  • 通讯作者: 来鲁华

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

关键词: 脂水分配系数, 原子加和法, 修正项, XLOGP

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