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Quantitative Structure–Activity Relationship for Prediction of the Toxicity of Phenols on Photobacterium phosphoreum


Quantitative structure–activity relationships (QSAR) is an alternative to experimental toxicity testing and recommended by environmental protection agencies. In this background, an accurate and reliable QSAR model of 18 phenols for their toxicity to Photobacterium phosphoreum was developed using mechanistically interpretable molecular structural descriptors. The QSAR model was developed by stepwise multiple linear regression and the reliability of the model was evaluated by internal and external validation. The cross-validated correlation coefficient (q 2) was 0.7021, indicating good predictive ability for the toxicity of these phenols. The QSAR model suggests that the toxicity of the studied compounds mainly depends on the logarithm of octanol/water partition coefficient, dipole moment and the most negative atomic charge.

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This work was supported by the National Natural Science Foundation of P. R. China (20737001, 20977046). All authors thank anonymous reviewers and editors for their valuable suggestions on revising and improving the work.

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Correspondence to Hongxia Yu.

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Li, X., Wang, Z., Liu, H. et al. Quantitative Structure–Activity Relationship for Prediction of the Toxicity of Phenols on Photobacterium phosphoreum . Bull Environ Contam Toxicol 89, 27–31 (2012).

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  • QSAR
  • Toxicity
  • Phenols
  • Multiple linear regression