Semi-empirical topological index: Development of QSPR/QSRR and optimization for alkylbenzenes.

Semi-empirical topological index: Development of QSPR/QSRR and optimization for alkylbenzenes. Research Abstract Details 

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Semi-empirical topological index: Development of QSPR/QSRR and optimization for alkylbenzenes. Abstract Text:

The semi-empirical topological index, I(ET), was developed and optimized to describe the chromatographic retention of alkylbenzenes on the squalane stationary phase. The simple linear regression between the chromatographic retention and the proposed index, for 122 alkylbenzenes studied, is of good quality (determination coefficient, r(2)=0.9996, standard deviation, S.D.=5.5, and leave-one-out cross-validation correlation coefficient, r(CV)(2)=0.9996). The predictive ability of I(ET) was also verified for stationary phases with two different polarities (SE-30 and Carbowax 20M), and good results were obtained, especially for the stationary phase with low polarity, showing that the specific molecular interactions occur on highly polar phases. The I(ET) was applied to construct quantitative structure-property relationship (QSPR) models for representative properties such as boiling point, Bp( degrees C), octanol/water partition coefficient, logP, van der Waals volume (V(W)) and molar refractivity (R(M)). Satisfactory quality QSPR models were obtained with Bp, V(W) and R(M) showing that the molecular size and dispersive forces are dominating factors with respect to the chromatographic retention.

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Semi-empirical topological index: Development of QSPR/QSRR and optimization for alkylbenzenes. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Talanta

VOLUME: 76

Page Numbers: 407-12

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ISSN: 1873-3573

DAY: 25

MONTH: 03

YEAR: 2008

Semi-empirical topological index: Development of QSPR/QSRR and optimization for alkylbenzenes. Information

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LANGUAGE: eng

NlmUniqueID: 2984816

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Grant and Affiliation Information for Semi-empirical topological index: Development of QSPR/QSRR and optimization for alkylbenzenes.

AFFILIATION: Departamento de Química, Universidade Federal de Santa Catarina, Campus Universitário, Trindade, 88040-900 Florianópolis, SC, Brazil.

Country: England

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MEDLINETA: Talanta

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