Arsenic toxicity: an atom counting and electrophilicity-based protocol
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Removal of Arsenic Using a Cationic Polymer Gel Impregnated with Iron Hydroxide
Published on: June 28, 2019
Debesh R Roy1, Santanab Giri, Pratim K Chattaraj
1Department of Chemistry and Centre for Theoretical Studies, Indian Institute of Technology, Kharagpur, India.
Abstract:
The atomic number (Z) and electrophilicity index (omega) have been utilized to explain the toxicity of various alkali and transition-metal ions as well as to predict that of the arsenic ions. The toxicity of two different training sets of arsenic derivatives is described using the global electrophilicity (omega) and number of nonhydrogenic atoms (N (NH)) along with the local philicity (omega(As)+) and the atomic charge (Q (As)) on the arsenic atom. Applying the regression models from the training sets, toxicity of some unknown arsenic derivatives is predicted.
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