Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index

Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index

A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (ISET). The predictability of four octanol/water partition coefficient (log P) calculation models was compared using a set of 131 aliphatic o...

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Bibliographic Details
Main Authors: Vilma Edite Fonseca Heinzen, Rosendo Augusto Yunes, Carlos Alberto Kuhnen, Erica Silva Souza, Berenice da Silva Junkes, Laize Zaramello
Format: Article
Language:English
Published: MDPI AG 2011-10-01
Series:International Journal of Molecular Sciences
Subjects:
quantitative structure-property relationship
n-octanol-water partition coefficient
semi-empirical electrotopological index
Online Access:http://www.mdpi.com/1422-0067/12/10/7250/

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http://www.mdpi.com/1422-0067/12/10/7250/

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