Citation: MO Ling-Yun, QIN Ru-Qiong, QIN Li-Tang, ZENG Hong-Hu, LIANG Yan-Peng. Study on the Quantitative Relationship between the Structure and Toxicity of Organophosphorus Pesticide[J]. Chinese Journal of Structural Chemistry, ;2016, 34(10): 1473-1478. doi: 10.14102/j.cnki.0254-5861.2011-0793 shu

Study on the Quantitative Relationship between the Structure and Toxicity of Organophosphorus Pesticide

MO Ling-Yun ^a,b ,
QIN Ru-Qiong ^a,b,c ,
QIN Li-Tang ^a,b ,
ZENG Hong-Hu ^a,b ,
LIANG Yan-Peng ^a,b

1.
a Department of Environmental Science and Engineering, Guilin University of Technology, Guilin 541004, China;
2.
b Guangxi Key Laboratory of Environmental Pollution Control Theory and Technology, Guilin 541004, China;
3.
c Guangxi Polytechnic of Construction, Nanning 530003, China

Received Date: 4 April 2015
Available Online: 28 August 2015
Fund Project:

The molecular electronegativity distance vector (MEDV) was applied to characterize the molecular structures of 30 organophosphorous compounds. Optimum MEDV descriptors were selected by using the variable selection and modeling method based on the prediction (VSMP) technique. The quantitative structure-toxicity relationship (QSTR) model was built for acute toxicity (96h pLC50) of organophosphorous compounds to steelhead. The developed QSTR model with strictly internal and external validations presents relatively high correlation coefficient (R²) of 0.9518, leave-one-out (LOO) cross-validated correlation coefficient (Q_LOO²) of 0.9355, and leave-many-out (LMO) cross-validated correlation coefficient (Q_LMO²) of 0.9290. The robustness of the model was confirmed by the y-randomization test (R_yrand²=0.0772 and Q_yrand²=-0.5313) and bootstrapping (R_bstr²=0.9502 and Q_bstr²=0.9177) method. The result of external validation, Q_F1²=0.9336, Q_F2²=0.9336, Q_F3²=0.9447, r_m²=0.8120, and CCC=0.9602, shows that the QSTR model has a high predictive ability.
- molecular electronegativity distance vector (MEDV),
- QSTR,
- organophosphorus,
- pLC₅₀
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