Study on the Quantitative Structure-genetic Toxicity Relationships of Pyrrolizidine Alkaloids

Abstract

Abstract: Objective To establish a model using genotoxicity data (exposure level, CI) as the independent variable and predict the genetic toxicity of pyrrolizidine alkaloids using the model. Methods The partial least squares method was adopted to conduct a predictive study on the genetic toxicity of pyrrolizidine alkaloids. Results Partial least squares method (PLS) was applied to reduce the dimension, 8 components were extracted and a model was built using the 8 components. The prediction model of genetic toxicity of pyrrolizidine alkaloids is obtained through quantitative structure activity relationships (QSAR) analysis. The model is as follows: Log(toxi)=SAA*0.790049-SAG*0.141402-VOL*0.0830882+LogP*1.75971-RE*0.345487-POLAR*0.369259-TE*0.119995-BE*0.0987964-IAE*0.849541-EE*0.129214+CCI*0.0239072-HOF*0.097627-DIPOLE*0.0134722. Conclusion The QSAR model established in this study has good prediction ability for toxicity.

Key words: pyrrolizidine alkaloids, partial least squares method, genetic toxicity, quantitative structure activity relationships

CLC Number:

R994.11

LIU Kaili, LIANG Jingwei, WANG San, LI Zuojing, YAN Xinli, MENG Fanhao. Study on the Quantitative Structure-genetic Toxicity Relationships of Pyrrolizidine Alkaloids[J]. Chinese Journal of Pharmacovigilance, 2019, 16(6): 321-324.

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