A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris

Menjun Zhu, Fei Ge*, Runliang Zhu, Xueye Wang, Xiaoyan Zheng

*Corresponding author for this work

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Abstract

The DFT-based descriptors were used to derive the quantitative structure-activity relationship (QSAR) models enabling the calculated quantum chemistry parameters to be correlated to the toxicity of quaternary ammonium compounds (QACs) on green alga Chlorella vulgaris. DFT/B3LYP level of theory with the 6-31G(d) basis set was applied to calculate a set of quantum chemistry descriptors for 11 QACs. The partial least squares (PLS) analysis implemented in Simca-P was employed to obtain the QSAR models. The optimal PLS model with the cumulative cross-validated regression coefficient (Qcum2=0.893) and the correlation coefficient between observed values and fitted values (R=0.975) explained 95.3% of the variance of the independent variables and 92.8% of the variance of the dependent variable. The results of this investigation show that alkyl chain lengths (CL), polarizability tense (αzz), the most positive net atomic charges on a hydrogen atom (qH+) and entropy (So) are the major descriptors in governing the log(1/EC50) values of the QACs.

Original languageEnglish
Pages (from-to)46-52
Number of pages7
JournalChemosphere
Volume80
Issue number1
DOIs
Publication statusPublished - Jun 2010
Externally publishedYes

Keywords

  • Aquatic organism
  • DFT
  • PLS
  • QSAR
  • Quaternary ammonium compounds
  • Toxicity

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Zhu, M., Ge, F., Zhu, R., Wang, X., & Zheng, X. (2010). A DFT-based QSAR study of the toxicity of quaternary ammonium compounds on Chlorella vulgaris. Chemosphere, 80(1), 46-52. https://doi.org/10.1016/j.chemosphere.2010.03.044