Analyses of the partition coefficient, log P, using ab initio MO parameter and accessible surface area of solute molecules
Analyses of the partition coefficient, log P, using ab initio MO parameter and accessible surface area of solute molecules
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DOI：
10.1002/jps.20168
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发表时间：
2004-11-01
影响因子：
3.8
通讯作者：
Fujita, T
中科院分区：
文献类型：
--
作者：
Chuman, H;Mori, A;Fujita, T
为了分析分子轨道(MO)程序中的对数P-Sol/w值(溶胶：正辛醇或氯仿，w：水)，我们选择了溶质描述符，如水和有机溶剂相间的溶剂化能差和水分子可接触的溶质分子的表面积。采用从头算自洽反应场分子轨道方法，结合类导体屏蔽模型，计算了溶质分子最小自由能构象的溶剂化能。实验测得的各种溶质的对数P-Sol/w值，除两亲化合物外，均可用MO模型进行较好的分析，该模型附加了描述溶质-溶剂相互作用中氢键模式的参数。(C)2004年Wiley-Liss，Inc.和美国药剂师协会。
To analyze the log P-sol/w values (sol: n-octanol or chloroform, w: water) in the framework of the molecular orbital (MO) procedure, we selected solute descriptors such as the solvation energy difference between aqueous and organic solvent phases and the "surface" area of solute molecules to which water molecules are accessible. The solvation energy of solute molecules in their minimum free-energy conformation was calculated using the ab initio self-consistent reaction field-MO method with the conductor-like screening model. The experimentally measured log P-sol/w value of various solutes except for those of amphiprotics was shown to be analyzable reasonably well by the MO model with additional descriptors for the hydrogen-bonding patterns in the solute-solvent interactions. (C) 2004 Wiley-Liss, Inc. and the American Pharmacists Association.