title: Molecular structure-adsorption study on current textile dyes.
abstract: This study was performed to investigate the adsorption of a diverse set of textile dyes onto granulated activated carbon (GAC). The adsorption experiments were carried out in a batch system. The Langmuir and Freundlich isotherm models were applied to experimental data and the isotherm constants were calculated for 33 anthraquinone and azo dyes. The adsorption equilibrium data fitted more adequately to the Langmuir isotherm model than the Freundlich isotherm model. Added to a qualitative analysis of experimental results, multiple linear regression (MLR), support vector regression (SVR) and back propagation neural network (BPNN) methods were used to develop quantitative structure-property relationship (QSPR) models with the novel adsorption data. The data were divided randomly into training and test sets. The predictive ability of all models was evaluated using the test set. Descriptors were selected with a genetic algorithm (GA) using QSARINS software. Results related to QSPR models on the adsorption capacity of GAC showed that molecular structure of dyes was represented by ionization potential based on two-dimensional topological distances, chromophoric features and a property filter index. Comparison of the performance of the models demonstrated the superiority of the BPNN over GA-MLR and SVR models.
authors.affiliation: a Institute of Environmental Sciences , Bogazici University , Bebek , Istanbul , Turkey.
authors.forename: E
authors.initials: E
authors.lastname: Örücü
authors.forename: G
authors.initials: G
authors.lastname: Tugcu
authors.forename: M T
authors.initials: MT
authors.lastname: Saçan
mesh_terms: D065966:Absorption, Physicochemical; D000327:Adsorption; D000880:Anthraquinones / Q000737:chemistry; D002606:Charcoal / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D016014:Linear Models; D008956:Models, Chemical; D015394:Molecular Structure; D016571:Neural Networks, Computer; D009930:Organic Chemicals / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D013784:Textiles
chemical_list: D000880:Anthraquinones; D004396:Coloring Agents; D009930:Organic Chemicals; D002606:Charcoal
keywords: BPNN; GA-MLR; SVR; adsorption; granulated activated carbon; textile dyes