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A QSAR–ICE–SSD model prediction of the PNECs for alkylphenol substances and application in ecological risk assessment for rivers of a megacity by Yajun Hong; Chenglian Feng; Xiaowei Jin; Huiyu Xie; Na Liu; Yingchen Bai; Fengchang Wu; Sandy Raimondo is a Environmental Science article available to read on EtoBox.
What is A QSAR–ICE–SSD model prediction of the PNECs for alkylphenol substances and application in ecological risk assessment for rivers of a megacity about?
Alkylphenols (APs) are ubiquitous and generally present in higher residue levels in the environment. The present work focuses on the development of a set of __in silico__ models to predict the aquatic toxicity of APs with incomplete/unknown toxicity data in aquatic environments. To achieve this, a QSAR-ICE-SSD model was constructed for aquatic organisms by combining quantitative structure–activity relationship (QSAR), interspecies correlation estimation (ICE), and species sensitivity distribution (SSD) models in order to obtain the hazardous concentrations (HCs) of selected APs. The research indicated that the keywords “alkylphenol” and “nonylphenol” were most commonly studied. The selected ICE models were robust (R^2^: 0.70–0.99; p-value 75%), and the HC~5~ predicted with the QSAR-ICE-SSD model was 2-fold than that derived with measured experimental data. The HC~5~ values demonstrated nearly linear decreasing trend from 2-MP to 4-HTP, while the decreasing trend from 4-HTP to 4-DP became shallower, indicates that the toxicity of APs to aquatic organisms increases with the addition of alkyl carbon chain lengths. The ecological risks assessment (ERA) of APs revealed that aquatic org
Who reads A QSAR–ICE–SSD model prediction of the PNECs for alkylphenol substances and application in ecological risk assessment for rivers of a megacity?
It is typically read by researchers, students, and practitioners in Environmental Science.
- Author
- Yajun Hong; Chenglian Feng; Xiaowei Jin; Huiyu Xie; Na Liu; Yingchen Bai; Fengchang Wu; Sandy Raimondo
- Publisher
- Elsevier BV
- Published
- 2022
- Language
- EN
- Field
- Environmental Science (Physical Sciences)