scholarly journals A QSAR–ICE–SSD Model Prediction of the PNECs for Per- and Polyfluoroalkyl Substances and Their Ecological Risks in an Area of Electroplating Factories

Molecules ◽  
2021 ◽  
Vol 26 (21) ◽  
pp. 6574
Author(s):  
Jiawei Zhang ◽  
Mengtao Zhang ◽  
Huanyu Tao ◽  
Guanjing Qi ◽  
Wei Guo ◽  
...  
Keyword(s):  
Quantitative Structure Activity Relationship ◽  
Ecological Risks ◽  
Toxicity Data ◽  
Species Sensitivity ◽  
Potential Threat ◽  
Aliphatic Compounds ◽  
Sensitivity Distribution ◽  
Structure Activity ◽  
Correlation Estimation ◽  
Polyfluoroalkyl Substances

Per- and polyfluoroalkyl substances (PFASs) are a class of highly fluorinated aliphatic compounds that are persistent and bioaccumulate, posing a potential threat to the aquatic environment. The electroplating industry is considered to be an important source of PFASs. Due to emerging PFASs and many alternatives, the acute toxicity data for PFASs and their alternatives are relatively limited. In this study, a QSAR–ICE–SSD composite model was constructed by combining quantitative structure-activity relationship (QSAR), interspecies correlation estimation (ICE), and species sensitivity distribution (SSD) models in order to obtain the predicted no-effect concentrations (PNECs) of selected PFASs. The PNECs for the selected PFASs ranged from 0.254 to 6.27 mg/L. The ΣPFAS concentrations ranged from 177 to 983 ng/L in a river close to an electroplating industry in Shenzhen. The ecological risks associated with PFASs in the river were below 2.97 × 10−4.

scholarly journals Accelerating the pace of ecotoxicological assessment using artificial intelligence

AMBIO ◽  
2021 ◽  
Author(s):  
Runsheng Song ◽  
Dingsheng Li ◽  
Alexander Chang ◽  
Mengya Tao ◽  
Yuwei Qin ◽  
...  
Keyword(s):  
Aquatic Species ◽  
Toxicity Data ◽  
Ann Model ◽  
Species Sensitivity ◽  
Ecotoxicological Assessment ◽  
Sensitivity Distribution ◽  
Novel Approach ◽  
Ann Models ◽  
Artificial Neural Network Ann ◽  
Bootstrapping Method

AbstractSpecies Sensitivity Distribution (SSD) is a key metric for understanding the potential ecotoxicological impacts of chemicals. However, SSDs have been developed to estimate for only handful of chemicals due to the scarcity of experimental toxicity data. Here we present a novel approach to expand the chemical coverage of SSDs using Artificial Neural Network (ANN). We collected over 2000 experimental toxicity data in Lethal Concentration 50 (LC50) for 8 aquatic species and trained an ANN model for each of the 8 aquatic species based on molecular structure. The R2 values of resulting ANN models range from 0.54 to 0.75 (median R2 = 0.69). We applied the predicted LC50 values to fit SSD curves using bootstrapping method, generating SSDs for 8424 chemicals in the ToX21 database. The dataset is expected to serve as a screening-level reference SSD database for understanding potential ecotoxicological impacts of chemicals.

scholarly journals Deriving Soil Quality Criteria of Chromium Based on Species Sensitivity Distribution Methodology

Toxics ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 58
Author(s):  
Yuxia Liu ◽  
Qixing Zhou ◽  
Yi Wang ◽  
Siwen Cheng ◽  
Weiduo Hao
Keyword(s):  
Soil Quality ◽  
Quality Criteria ◽  
Species Sensitivity Distribution ◽  
Toxicity Data ◽  
Terrestrial Plants ◽  
Species Sensitivity ◽  
Short Term ◽  
Sensitivity Distribution ◽  
Local Soil ◽  
Best Fitting

Chromium (Cr) is one of the most severe heavy metal contaminants in soil, and it seriously threatens ecosystems and human health through the food chain. It is fundamental to collect toxicity data of Cr before developing soil quality criteria/standards in order to efficiently prevent health risks. In this work, the short-term toxic effects of Cr(VI) and Cr(III) on the root growth of eleven terrestrial plants were investigated. The corresponding fifth percentile hazardous concentrations (HC5) by the best fitting species sensitivity distribution (SSD) curves based on the tenth percentile effect concentrations (EC10) were determined to be 0.60 and 4.51 mg/kg for Cr (VI) and Cr (III), respectively. Compared to the screening level values worldwide, the HC5 values in this study were higher for Cr(VI) and lower for Cr(III) to some extent. The results provide useful toxicity data for deriving national or local soil quality criteria for trivalent and hexavalent Cr.

scholarly journals Residues, Distributions, Sources, and Ecological Risks of OCPs in the Water from Lake Chaohu, China

2012 ◽  
Vol 2012 ◽  
pp. 1-16 ◽  
Author(s):  
Wen-Xiu Liu ◽  
Wei He ◽  
Ning Qin ◽  
Xiang-Zhen Kong ◽  
Qi-Shuang He ◽  
...  
Keyword(s):  
Solid Phase ◽  
Temporal Distribution ◽  
Water Area ◽  
Spatial And Temporal Distribution ◽  
Ecological Risks ◽  
Species Sensitivity ◽  
Lake Chaohu ◽  
Sensitivity Distribution ◽  
Historical Usage ◽  
Mean Concentration

The levels of 18 organochlorine pesticides (OCPs) in the water from Lake Chaohu were measured by a solid phase extraction-gas chromatography-mass spectrometer detector. The spatial and temporal distribution, possible sources, and potential ecological risks of the OCPs were analyzed. The annual mean concentration for the OCPs in Lake Chaohu was 6.99 ng/L. Aldrin, HCHs, and DDTs accounted for large proportions of the OCPs. The spatial pollution followed the order of Central Lakes > Western Lakes > Eastern Lakes and water area. The sources of the HCHs were mainly from the historical usage of lindane. DDTs were degraded under aerobic conditions, and the main sources were from the use of technical DDTs. The ecological risks of 5 OCPs were assessed by the species sensitivity distribution (SSD) method in the order of heptachlor > γ-HCH > p,p′-DDT > aldrin > endrin. The combining risks of all sampling sites were MS > JC > ZM > TX, and those of different species were crustaceans > fish > insects and spiders. Overall, the ecological risks of OCP contaminants on aquatic animals were very low.

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