ChemInform Abstract: Electrochemical Dehalogenation of Chlorinated Aromatic Compounds - From Model Substances to Real-Life Compositions

ChemInform ◽  
2010 ◽  
Vol 26 (6) ◽  
pp. no-no
Author(s):  
J. VOSS ◽  
M. ALTROGGE ◽  
W. FRANCKE
1990 ◽  
Vol 54 (6) ◽  
pp. 1381-1384 ◽  
Author(s):  
Walter PFEFFERLE ◽  
Heidrun ANKE ◽  
Monika BROSS ◽  
Wolfgang STEGLICH

Author(s):  
Ashutosh Kumar Gupta ◽  
Arindam Chakraborty ◽  
Santanab Giri ◽  
Venkatesan Subramanian ◽  
Pratim Chattaraj

In this paper, quantitative–structure–toxicity–relationship (QSTR) models are developed for predicting the toxicity of halogen, sulfur and chlorinated aromatic compounds. Two sets of compounds, containing mainly halogen and sulfur inorganic compounds in the first set and chlorinated aromatic compounds in the second, are investigated for their toxicity level with the aid of the conceptual Density Functional Theory (DFT) method. Both sets are tested with the conventional density functional descriptors and with a newly proposed net electrophilicity descriptor. Associated R2, R2CV and R2adj values reveal that in the first set, the proposed net electrophilicity descriptor (??±) provides the best result, whereas in the second set, electrophilicity index (?) and a newly proposed descriptor, net electrophilicity index (??±) provide a comparable performance. The potential of net electrophilicity index to act as descriptor in development of QSAR model is also discussed.


1992 ◽  
Vol 11 (2) ◽  
pp. 113-122 ◽  
Author(s):  
Piero M. Armenante ◽  
David Kafkewitz ◽  
Gordon Lewandowski ◽  
Cheng-Ming Kung

2001 ◽  
Vol 2001.11 (0) ◽  
pp. 205-207
Author(s):  
Nobuyasu Kanda ◽  
Hideyuki Tsuboi ◽  
Toshiharu Inaba ◽  
Makoto Yamamoto ◽  
Tomio Sugimoto ◽  
...  

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