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Environmental Science and Pollution Research

, Volume 25, Issue 35, pp 35420–35428 | Cite as

QSAR model for predicting the toxicity of organic compounds to fathead minnow

  • Qingzhu Jia
  • Yunpeng Zhao
  • Fangyou Yan
  • Qiang Wang
Research Article
  • 33 Downloads

Abstract

In this work, a new norm descriptor is proposed based on atomic properties. A quantitative structure-activity relationship (QSAR) model for predicting the toxicity of organic compounds to fathead minnow is further developed by norm descriptors. Results indicate that this new model based on the norm descriptors has satisfactory predictive results with the squared correlation coefficient (R2) and squared relation coefficient of the cross validation (Q2) of 0.8174 and 0.7923, respectively. Combining with Y-randomization test, applicability domain test, and comparison with other references, calculation results indicate that the QSAR model performs well both in the stability and the accuracy with wide application domain, which might be further used effectively for the safe and risk assessment of various organics.

Keywords

QSAR Fathead minnow Norm index Toxicity Risk assessment 

Notes

Funding information

This work was supported by the National Natural Science Foundation of China (21676203 and 21808167).

Supplementary material

11356_2018_3434_MOESM1_ESM.xlsx (75 kb)
Table S1 (XLSX 74 kb)

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.School of Marine and Environmental ScienceTianjin University of Science and TechnologyTianjinPeople’s Republic of China
  2. 2.School of Chemical Engineering and Material ScienceTianjin University of Science and TechnologyTianjinPeople’s Republic of China

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