Quantitative structure-retention relationships applied to chromatographic retention of ecotoxicity of anilines and phenols
Journal: Asian Journal of Green Chemistry (Vol.2, No. 2)Publication Date: 2018-02-15
Authors : Mehrdad Shahpar; Sharmin Esmaeilpoor;
Page : 144-159
Keywords : Ecotoxicity; Environmental hazard; Phenols; Anilines; Quantitative stature retention relationship;
Abstract
Aniline, phenol, and their derivatives are widely used in industrial chemicals that consequently have a high potential for environmental pollution. Genetic algorithm and partial least square (GA-PLS), kernel partial least square (GA-KPLS) and Levenberg-Marquardt artificial neural network (L-M ANN) techniques were used to investigate the correlation between chromatographic retention (log k) and descriptors for modelling the toxicity to fathead minnows of anilines and phenols. Descriptors of GA-PLS model were selected as inputs in L-M ANN model. The described model does not require experimental parameters and potentially provides useful prediction for log k of new compounds. Finally a model with a low prediction error and a good correlation coefficient was obtained by L-M ANN. The stability and prediction ability of L-M ANN model was validated using external test set techniques.
Other Latest Articles
- Synthesis and Characterization of Liquid Crystalline Random Copolyester
- Transition metals as efficient catalysts for transesterification of Beta keto Esters under Solvent free conditions
- Synthesis of benzo[f]chromeno[3,4-b]quinoline-6-ones and chromeno[3,4-b]quinoline-6,11-diones via one-pot three-component tandem Knoevenagel–Michael reaction catalyzed by n-Tetrabutylammonium tribromide
- Synthesis of carbohydrazide and using it for green synthesis of oxazol and a substitute for hydrazine in the deoxygenation of water supply from boilers
Last modified: 2018-02-15 16:25:41