Determining the octanol-water partition coefficient of amines using MLR method
کد مقاله : 1223-PHYSCHEM20
نویسندگان:
میلاد طلایی، عصمت محمدی نسب *
چکیده مقاله:
In this study, the MLR method based on QSPR method was applied to predict the LogP of 31 different type amines. The results of experimental for used molecules were compared with the results of MLR calculations and was represented that minimum Z Length, minimum projection area, Maximum Z Length indices are the best descriptors for predicting the values of LogP of used amines. The best model in this study indicated that those structural descriptors, play an important role in effect on LogP of amines. For the first time, the relationship between LogP of amines and some molecular indices using SPSS and multiple linear regression model is investigated. The obtained results demonstrated that there are good relationships between some geometrical indices of this class amines.
کلیدواژه ها:
“Amines”, “Octanol-Water Partition Coefficient”, “Molecular Descriptors”
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