Determining the octanol-water partition coefficient of amines using MLR method
Publish place: 20th Iranian Conference on the Chemistry of Physics
Publish Year: 1396
نوع سند: مقاله کنفرانسی
زبان: English
View: 412
نسخه کامل این Paper ارائه نشده است و در دسترس نمی باشد
- Certificate
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
ISPTC20_130
تاریخ نمایه سازی: 2 تیر 1397
Abstract:
In this study, the MLR method based on QSPR method was applied to predict the LogP of 31 differenttype amines. The results of experimental for used molecules were compared with the results of MLR calculations andwas represented that minimum Z Length, minimum projection area, Maximum Z Length indices are the best descriptorsfor predicting the values of LogP of used amines. The best model in this study indicated that those structuraldescriptors, play an important role in effect on LogP of amines. For the first time, the relationship between LogP ofamines and some molecular indices using SPSS and multiple linear regression model is investigated. The obtainedresults demonstrated that there are good relationships between some geometrical indices of this class amines.
Keywords:
Authors
M Talaee
Department of Chemistry, Arak Branch, Islamic Azad university, Arak, Iran
E Mohammadinasab
Department of Chemistry, Arak Branch, Islamic Azad university, Arak, Iran