• 综合
  • 标题
  • 关键词
  • 摘要
  • 学者
  • 期刊-刊名
  • 期刊-ISSN
  • 会议名称
搜索

作者:

Wang, Yutong (Wang, Yutong.) | Wang, Peng (Wang, Peng.) | Fan, Tengjiao (Fan, Tengjiao.) | Ren, Ting (Ren, Ting.) | Zhang, Na (Zhang, Na.) | Zhao, Lijiao (Zhao, Lijiao.) | Zhong, Rugang (Zhong, Rugang.) | Sun, Guohui (Sun, Guohui.)

收录:

EI Scopus SCIE

摘要:

The escalating introduction of pesticides/veterinary drugs into the environment has necessitated a rapid evaluation of their potential risks to ecosystems and human health. The developmental toxicity of pesticides/veterinary drugs was less explored, and much less the large-scale predictions for untested pesticides, veterinary drugs and bio-pesticides. Alternative methods like quantitative structure-activity relationship (QSAR) are promising because their potential to ensure the sustainable and safe use of these chemicals. We collected 133 pesticides and veterinary drugs with half-maximal active concentration (AC(50)) as the zebrafish embryo developmental toxicity endpoint. The QSAR model development adhered to rigorous OECD principles, ensuring that the model possessed good internal robustness (R-2 > 0.6 and Q(LOO)(2) > 0.6) and external predictivity (R-2 test > 0.7, Q(Fn)(2) >0.7, and CCCtest > 0.85). To further enhance the predictive performance of the model, a quantitative readacross structure-activity relationship (q-RASAR) model was established using the combined set of RASAR and 2D descriptors. Mechanistic interpretation revealed that dipole moment, the presence of C-O fragment at 10 topological distance, molecular size, lipophilicity, and Euclidean distance (ED)-based RA function were main factors influencing toxicity. For the first time, the established QSAR and q-RASAR models were combined to prioritize the developmental toxicity of a vast array of true external compounds (pesticides/veterinary drugs/bio-pesticides) lacking experimental values. The prediction reliability of each query molecule was evaluated by leverage approach and prediction reliability indicator. Overall, the dual computational toxicology models can inform decision-making and guide the design of new pesticides/veterinary drugs with improved safety profiles.

关键词:

Q-RASAR QSAR Veterinary drugs (Bio)Pesticides Embryonic developmental toxicity

作者机构:

  • [ 1 ] [Wang, Yutong]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 ] [Ren, Ting]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 4 ] [Zhang, Na]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 5 ] [Zhao, Lijiao]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 6 ] [Zhong, Rugang]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 7 ] [Sun, Guohui]Beijing Univ Technol, Coll Chem & Life Sci, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 8 ] [Wang, Peng]Chinese Peoples Liberat Army Gen Hosp, Med Ctr 1, Dept Neurosurg, Beijing 100853, Peoples R China
  • [ 9 ] [Fan, Tengjiao]Beijing Pharmaceut Univ, Dept Med Technol, Beijing 100079, Peoples R China

通讯作者信息:

电子邮件地址:

查看成果更多字段

相关关键词:

来源 :

JOURNAL OF HAZARDOUS MATERIALS

ISSN: 0304-3894

年份: 2024

卷: 476

1 3 . 6 0 0

JCR@2022

被引次数:

WoS核心集被引频次:

SCOPUS被引频次:

ESI高被引论文在榜: 0 展开所有

万方被引频次:

中文被引频次:

近30日浏览量: 0

归属院系:

在线人数/总访问数:377/4877923
地址:北京工业大学图书馆(北京市朝阳区平乐园100号 邮编:100124) 联系我们:010-67392185
版权所有:北京工业大学图书馆 站点建设与维护:北京爱琴海乐之技术有限公司