Events The 12th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session g. Computational Chemistry of the event The 12th International Electronic Conference on Synthetic Organic Chemistry

Published date

20 Nov, 2008

Citation

Simona Funar-Timofei, Ludovic Kuruntzi, Walter M.F. Fabian, Daniela Ionescu, Structure-Affinity Modeling of Azo Dye Adsorption on Cellulose Fibre by MLR, in Proceedings of The 12th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2008, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-12-01283

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Structure-Affinity Modeling of Azo Dye Adsorption on Cellulose Fibre by MLR

Simona Funar-Timofei ¹

Ludovic Kuruntzi ²

Walter M.F. Fabian ³

Daniela Ionescu ²

1. Institute of Chemistry of the Romanian Academy, 24 Mihai Viteazul Bvd., 300223 Timisoara, Romania

2. University of Medicine and Pharmacy "Victor Babes" Timisoara, Faculty of Pharmacy, 2 E. Murgu P-ta, 300041 Timisoara, Romania

3. Institut für Chemie, Karl-Franzens Universität Graz, Heinrichstrasse 28, A-8010 Graz, Austria

Abstract

Quantitative structure-affinity relationships were applied by multiple linear regression (MLR) analysis for a series of 21 monoazo dyes. Calculated 0D, 1D and 2D structural dye features were correlated to their affinity for cellulose. Variable selection was performed by the genetic algorithm. Good correlations with dye affinity and models with predictive power were obtained. Electrostatic interactions are favorable and hydrophobic disfavorable for dye binding on cellulose.

Keywords

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