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Author:

Chen, Shuo (Chen, Shuo.) | Fan, Tengjiao (Fan, Tengjiao.) | Zhang, Na (Zhang, Na.) | Zhao, Lijiao (Zhao, Lijiao.) | Zhong, Rugang (Zhong, Rugang.) | Sun, Guohui (Sun, Guohui.)

Indexed by:

EI Scopus SCIE

Abstract:

to Rat and Mouse using simple 2D descriptors. The Read-Across similarity descriptors and 2D descriptors were also combined to develop the quantitative read-across structure-activity relationship (q-RASAR) models. Interspecies toxicity (iST) correlation was also explored between the two rodent species. All developed QSAR, qRASAR and iST models met the state-of-the-art validation criteria and were applied for toxicity predictions of hundreds of untested PFASs in true external sets. Subsequently, we performed the priority ranking of the untested PFASs based on the model predictions, with the mechanistic interpretation of the top 20 most toxic PFASs predicted by both QSAR and q-RASAR models. The two univariate iST models were also used for filling the interspecies toxicity data gap. Overall, the developed QSAR, q-RASAR and iST models can be used as effective tools for predicting the oral acute toxicity of untested PFASs to Rat and Mouse, thus being important for risk assessment of PFASs in ecological environment.

Keyword:

Toxicity priority ranking Q-RASAR PFASs Interspecies toxicity model QSAR

Author Community:

  • [ 1 ] [Chen, Shuo]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 2 ] [Fan, Tengjiao]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 3 ] [Zhang, Na]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 4 ] [Zhao, Lijiao]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 5 ] [Zhong, Rugang]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 6 ] [Sun, Guohui]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 7 ] [Fan, Tengjiao]Beijing Pharmaceut Univ Staff & Workers, CPC Party Sch, Beijing Tong Ren Tang Grp Co Ltd, Dept Med Technol, Beijing 100079, Peoples R China

Reprint Author's Address:

  • [Sun, Guohui]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China;;

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Source :

JOURNAL OF HAZARDOUS MATERIALS

ISSN: 0304-3894

Year: 2024

Volume: 480

1 3 . 6 0 0

JCR@2022

Cited Count:

WoS CC Cited Count: 1

SCOPUS Cited Count: 2

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 11

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