Multipole Corrections To Account for Structure and Proximity Effects in Group Contribution Methods:  Octanol−Water Partition Coefficients

摘要: We propose a new method to correct for structure and proximity effects that are not generally accounted in group contribution models. Molecular orbital calculations isolated molecules performed obtain the net charge dipole moment on each within molecule. These multipoles, which vary as result of presence proximate groups, used basis corrections simple methods. have applied this our recently developed GCSKOW model predict octanol−water partition coefficients (KOW) complex molecules. studied simple, theoretically based with total 450 solutes, including five pharmaceutical compounds. The root-mean-square (RMS) deviation log10 KOW calculated from these multipole is found be 0.18 (which leads mean error 52% KOW), compared RMS 0.44 (177%) when no correction made. This simpler approach more accurate than K...