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Int. J. Mol. Sci. 2007, 8(11), 1125-1157; doi:10.3390/i8111125
Article

Chromatographic Retention Times of Polychlorinated Biphenyls: from Structural Information to Property Characterization

1
,
2,*  and 3
1 Technical University of Cluj-Napoca, 103-105 Muncii Bvd, Cluj-Napoca, 400641 Romania 2 “Iuliu Hatieganu” University of Medicine and Pharmacy Cluj-Napoca, 6 Louis Pasteur, Cluj-Napoca, 400349 Romania 3 Babes-Bolyai University, 11 Arany Janos, Cluj-Napoca, 400028, Romania
* Author to whom correspondence should be addressed.
Received: 16 August 2007 / Revised: 9 November 2007 / Accepted: 13 November 2007 / Published: 22 November 2007
(This article belongs to the Special Issue The Chemical Bond and Bonding)

Abstract

The paper presents a unitary approach of the use of a Molecular DescriptorsFamily in structure-property/activity relationships, particularly in modelling thechromatographic retention times of polychlorinated biphenyls. Starting from molecularstructure, viewed as a graph, and considering the bonds and bond types, atom types andoften the 3D geometry of the molecule, a huge family of molecular descriptors called MDFwas calculated. A preliminary selection of MDF members was done by simple linearregression (LR) against the measured property. The best fitted MDF subset is thensubmitted to multivariate linear regression (MLR) analysis in order to find the best pairs ofMDF members that produce a reliable QSPR (Quantitative Structure-PropertyRelationship) model. The predictive capability was finally tested by randomly splitting ofdata into training and test sets. The best obtained models are presented and the results arediscussed.
Keywords: Quantitative Structure-Property Relationship (QSPR); Molecular Descriptors Family (MDF); Polychlorinated Biphenyls (PCBs); Chromatographic Retention Time Quantitative Structure-Property Relationship (QSPR); Molecular Descriptors Family (MDF); Polychlorinated Biphenyls (PCBs); Chromatographic Retention Time
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Jäntschi, L.; Bolboaca, S.D.; Diudea, M.V. Chromatographic Retention Times of Polychlorinated Biphenyls: from Structural Information to Property Characterization. Int. J. Mol. Sci. 2007, 8, 1125-1157.

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