An atom counting and electrophilicity based QSTR approach
作者： P. K. Chattaraj , D. R. Roy , S. Giri , S. Mukherjee , V. Subramanian
DOI: 10.1007/S12039-007-0061-1
关键词:
摘要: Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena pyriformis. The single parameter with a simple molecular descriptor, number atoms in molecule, provide reasonable results. Better QSTR two parameters result when global electrophilicity is used as second descriptor. In order to tackle both charge-and frontier-controlled reactions importance local electro (nucleo) philicities and atomic charges also analysed.
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