Next Article in Journal
Isolation and Characterization of 11 New Microsatellite Loci in Erigeron breviscapus (Asteraceae), an Important Chinese Traditional Herb
Next Article in Special Issue
Spectroscopic Study of Solvent Effects on the Electronic Absorption Spectra of Flavone and 7-Hydroxyflavone in Neat and Binary Solvent Mixtures
Previous Article in Journal
Use of Oligonucleotides Carrying Photolabile Groups for the Control of the Deposition of Nanoparticles in Surfaces and Nanoparticle Association
Previous Article in Special Issue
Nitrogen Substituted Phenothiazine Derivatives: Modelling of Molecular Self-Assembling
 
 
Article

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

1
Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário, Trindade, Florianópolis, SC 88040-970, Brazil
2
Departamento de Física, Universidade Federal de Santa Catarina, Campus Universitário, Trindade, Florianópolis, SC 88040-970, Brazil
3
Instituto Federal de Educação, Ciência e Tecnologia de Santa Catarina, Avenida Mauro Ramos 950, Florianópolis, SC 88020-300, Brazil
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2011, 12(10), 7250-7264; https://doi.org/10.3390/ijms12107250
Received: 8 September 2011 / Revised: 8 October 2011 / Accepted: 14 October 2011 / Published: 24 October 2011
(This article belongs to the Special Issue Advances in Molecular Electronic Structure Calculations)
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 organic compounds from five different classes. Log P values were calculated employing atomic-contribution methods, as in the Ghose/Crippen approach and its later refinement, AlogP; using fragmental methods through the ClogP method; and employing an approach considering the whole molecule using topological indices with the MlogP method. The efficiency and the applicability of the ISET in terms of calculating log P were demonstrated through good statistical quality (r > 0.99; s < 0.18), high internal stability and good predictive ability for an external group of compounds in the same order as the widely used models based on the fragmental method, ClogP, and the atomic contribution method, AlogP, which are among the most used methods of predicting log P. View Full-Text
Keywords: quantitative structure-property relationship; n-octanol-water partition coefficient; semi-empirical electrotopological index quantitative structure-property relationship; n-octanol-water partition coefficient; semi-empirical electrotopological index
Show Figures

MDPI and ACS Style

Souza, E.S.; Zaramello, L.; Kuhnen, C.A.; Junkes, B.d.S.; Yunes, R.A.; Heinzen, V.E.F. Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index. Int. J. Mol. Sci. 2011, 12, 7250-7264. https://doi.org/10.3390/ijms12107250

AMA Style

Souza ES, Zaramello L, Kuhnen CA, Junkes BdS, Yunes RA, Heinzen VEF. Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index. International Journal of Molecular Sciences. 2011; 12(10):7250-7264. https://doi.org/10.3390/ijms12107250

Chicago/Turabian Style

Souza, Erica Silva, Laize Zaramello, Carlos Alberto Kuhnen, Berenice da Silva Junkes, Rosendo Augusto Yunes, and Vilma Edite Fonseca Heinzen. 2011. "Estimating the Octanol/Water Partition Coefficient for Aliphatic Organic Compounds Using Semi-Empirical Electrotopological Index" International Journal of Molecular Sciences 12, no. 10: 7250-7264. https://doi.org/10.3390/ijms12107250

Find Other Styles

Article Access Map by Country/Region

1
Only visits after 24 November 2015 are recorded.
Back to TopTop