title: Estimating the octanol/water partition coefficient for aliphatic organic compounds using semi-empirical electrotopological index.
abstract: A new possibility for estimating the octanol/water coefficient (log P) was investigated using only one descriptor, the semi-empirical electrotopological index (I(SET)). 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 I(SET) 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.
authors.affiliation: Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário, Trindade, Florianópolis, SC 88040-970, Brazil; E-Mails:  ericass07@gmail.com  (E.S.S.);  ryunes@msn.com  (R.A.Y.).
authors.forename: Erica Silva
authors.initials: ES
authors.lastname: Souza
authors.forename: Laize
authors.initials: L
authors.lastname: Zaramello
authors.forename: Carlos Alberto
authors.initials: CA
authors.lastname: Kuhnen
authors.forename: Berenice da Silva
authors.initials: Bda S
authors.lastname: Junkes
authors.forename: Rosendo Augusto
authors.initials: RA
authors.lastname: Yunes
authors.forename: Vilma Edite Fonseca
authors.initials: VE
authors.lastname: Heinzen
mesh_terms: D008956:Models, Chemical; D000442:Octanols / Q000737:chemistry*; D009930:Organic Chemicals / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry*
chemical_list: D000442:Octanols; D009930:Organic Chemicals; D014867:Water
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