Citation: Jian-Feng LI, Li-Min LIAO. Structural Characterization and Aquatic Toxicity Prediction of Esters[J]. Chinese Journal of Structural Chemistry, ;2021, 40(6): 711-721. doi: 10.14102/j.cnki.0254–5861.2011–3032 shu

Structural Characterization and Aquatic Toxicity Prediction of Esters

Jian-Feng LI ^a ,
Li-Min LIAO ^{a, b,,}

a.
College of Chemistry and Chemical Engineering, Neijiang Normal University, Neijiang 641100, China
b.
Key Laboratory of Fruit Waste Treatment and Resource Recycling of Sichuan Provincial College, Neijiang 641100, China

Corresponding author: Li-Min LIAO, liaolimin523@126.com
Received Date: 9 November 2020
Accepted Date: 8 December 2020

Fund Project: the Youth Foundation of Sichuan Provincial Department of Education 18ZB0323

Figures(8)

Based on the three-dimensional structures of the compounds, the structures of 48 ester compounds were expressed parametrically. Through multiple linear regression and partial least-squares regression, the relationship models between ester compound structures and aquatic toxicity log(1/IGC₅₀) were established. The correlation coefficients (R²) of the models were 0.9974 and 0.9940, and the standard deviations (SD) were 0.0469 and 0.0646, respectively. The stability of the models was evaluated by the leave-one-out internal cross-test. The correlation coefficients (R_CV²) of the models of interactive tests were 0.9939 and 0.8952, and the standard deviation (SD_CV) was 0.0715 and 0.0925, respectively. The external samples were used to test the predictive ability of the models, and the correlation coefficients (R_test²) of the external predictions were 0.9955 and 0.9955, and the standard deviations (SD_test) were 0.0720 and 0.0716, respectively. The molecular structure descriptors could successfully represent the structural characteristics of the compounds, and the built models had good fitting effects, strong stability and high prediction accuracy. The present study has a good reference value for the study of the structure-toxicity relationship of toxic compounds in the environment.
- ester compounds,
- structural characterization,
- aquatic toxicity,
- simulation prediction
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沈阳化工大学材料科学与工程学院沈阳 110142