Citation: LIAO Li-Min, HUANG Xi, LI Jian-Feng. Structural Characterization and Acute Toxicity Simulation for Nitroaromatic Compounds[J]. Chinese Journal of Structural Chemistry, ;2016, 35(3): 449-456. doi: 10.14102/j.cnki.0254-5861.2011-0904 shu

Structural Characterization and Acute Toxicity Simulation for Nitroaromatic Compounds

LIAO Li-Min ^a,b ,
HUANG Xi ^a ,
LI Jian-Feng ^a,b

1.
a College of Chemistry and Chemical Engineering, Neijiang Normal University, Neijiang, Sichuan 641100, China;
2.
b College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China

Received Date: 20 June 2015
Available Online: 17 November 2015
Fund Project: This work was supported by the Youth Foundation of Education Bureau, Sichuan Province (13ZB0003) (13ZB0003)

The three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) is used to characterize the molecular structures of 45 nitroaromatic compounds. Two quantitative structure-toxicity relationship (QSAR) models are built up by stepwise regression (SMR), multiple linear regression (MLR) and partial least-squares regression (PLS). The correlation coefficients (R) of the models are 0.960 and 0.961, respectively. Then the models are evaluated by performing the cross-validation with the leave-one-out (LOO) procedure and the correlation coefficients (R_CV) are 0.949 and 0.941, respectively. The results show that the descriptors can successfully describe the structures of organic compounds. The stability and predictability of the model are satisfactory.
- nitroaromatic compounds,
- structural descriptor,
- toxicity,
- QSAR
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