Degradation of Chlorinated Arenes by Electroreduction

Voss, Juergen; Altrogge, M.; Golinske, Dirk; Kranz, Olaf; Nünnecke, Dirk; Petersen, D.; Waller, E.

doi:10.1007/978-3-662-04643-2_34

Cited by 2 publications

(1 citation statement)

References 32 publications

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“…In recent years, numerous quantitative structureactivity/property relationship (QSAR/QSPR) models have been introduced to calculate the physiochemical properties of molecules from their chemical structures [20][21][22][23][24]. These methods can be used to establish correlation between the similarities calculated using molecular descriptors and activity/chemical properties [25][26][27].…”

Section: Introductionmentioning

confidence: 99%

QSPR models for prediction of half wave potentials of some chlorinated organic compounds using SR-PLS and GA-PLS methods

et al. 2009

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The half-wave reduction potential is an important electrochemical property used for the characterization of organic compounds. This property, which is a characteristic constant for a reversible oxidation-reduction system, can be useful for predicting electrochemical properties of other organic compounds. In this work, quantitative structure-property relationship (QSPR) models have been introduced for estimating polarographic half-wave reduction potentials of 21 chlorinated organic compounds. Two QSPR models have been developed based on genetic algorithm-partial least squares (GA-PLS) and stepwise regression-partial least squares (SR-PLS) to predict half-wave potentials (E 1/2 ) of some chlorinated organic compounds. Variable selection is very important for QSPR modelling. In the present study, two selection variables methods were compared to choose molecular descriptors for the construction of a model by the PLS method. Both GA-PLS and SR-PLS methods resulted in accurate prediction, with more accurate results obtained by the GA-PLS model. The respective root mean square error of the prediction set obtained by the GA-PLS and SR-PLS models were 0.082 and 0.1302.

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Section: Introductionmentioning

confidence: 99%

QSPR models for prediction of half wave potentials of some chlorinated organic compounds using SR-PLS and GA-PLS methods

et al. 2009

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Electroreduction of Organic Compounds, 34 [1]. Cathodic Dehalogenation of Chloroarenes with Electron-Donating Substituents

Kranz

Voß

2003

Zeitschrift Für Naturforschung B

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The electrochemical reduction of chlorinated arenes with electron-donating substituents, i. e. chlorotoluenes, -anisoles and -phenols, is studied. Preparative electrolyses are run in various solventsupporting electrolytes under potentiostatic and galvanostatic conditions at lead or carbon cathodes. A partial and mostly regioselective hydrodechlorination of compounds with two or more chloro substituents is possible under suitable conditions. The replacement of one single chloro substituent, in particular in a para-position, is difficult. Highly toxic and persistent oligochloro derivatives are thus transformed into less problematic compounds with a low degree of chlorination. The chlorine content of real-life materials such as extracts of soil contaminated with chlorinated phenols and Nitrofen® can also be significantly decreased by electroreduction.

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Degradation of Chlorinated Arenes by Electroreduction

Cited by 2 publications

References 32 publications

QSPR models for prediction of half wave potentials of some chlorinated organic compounds using SR-PLS and GA-PLS methods

QSPR models for prediction of half wave potentials of some chlorinated organic compounds using SR-PLS and GA-PLS methods

Electroreduction of Organic Compounds, 34 [1]. Cathodic Dehalogenation of Chloroarenes with Electron-Donating Substituents

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