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PubMed Publications| Keyword search (4,163 papers available) |  |
"Chen R" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | Understanding the environmental fate and risks of organophosphate esters: Challenges in linking precursors, parent compounds, and derivatives | Li Z; Chen R; Xing C; Zhong G; Zhang X; Jones KC; Zhu Y; | 40845576 CHEMBIOCHEM |
| 2 | Strategies to Reduce Uncertainties from the Best Available Physicochemical Parameters Used for Modeling Novel Organophosphate Esters across Multimedia Environments | Xing C; Ge J; Chen R; Li S; Wang C; Zhang X; Geng Y; Jones KC; Zhu Y; | 40105294 CHEMBIOCHEM |
| 3 | The oral pathogen Porphyromonas gingivalis gains tolerance to the antimicrobial peptide DGL13K by synonymous mutations in hagA | Gorr SU; Chen R; Abrahante JE; Joyce PBM; | 39446776 CSFG |
| Title: | Strategies to Reduce Uncertainties from the Best Available Physicochemical Parameters Used for Modeling Novel Organophosphate Esters across Multimedia Environments | ||||
| Authors: | Xing C, Ge J, Chen R, Li S, Wang C, Zhang X, Geng Y, Jones KC, Zhu Y | ||||
| Link: | https://pubmed.ncbi.nlm.nih.gov/40105294/ | ||||
| DOI: | 10.1021/acs.est.4c11028 | ||||
| Publication: | Environmental science & technology | ||||
| Keywords: | environmental multimedia distribution; novel organophosphate esters; octanol-air partition coefficient (Koa); octanol-water partition coefficient (Kow); overall persistence; physicochemical properties; vapor pressure (Vp); water solubility (Sw); | ||||
| PMID: | 40105294 | Category: | Date Added: | 2025-03-19 | |
| Dept Affiliation: |
CHEMBIOCHEM
1 School of Environmental Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China. 2 The Key Laboratory of Environmental Health Impact Assessment for Emerging Pollutants, Ministry of Ecology and Environment of the People's Republic of China, Shanghai 200240, China. 3 Shenzhen Key Laboratory of Precision Measurement and Early Warning Technology for Urban Environmental Health Risks, School of Environmental Science and Engineering, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China. 4 Department of Chemistry and Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montreal, Quebec H4B 1R6, Canada. 5 Lancaster Environment Centre, Lancaster University, Lancaster LA1 4YQ, United Kingdom. |
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Description: |
Organophosphate esters (OPEs) raise growing environmental and human health concerns globally. However, numerous novel OPEs lack data on physicochemical properties, which are essential for assessing environmental fate, exposure, and risks. This study predicted water solubility (Sw), vapor pressure (Vp), octanol-water partition coefficient (Kow), and octanol-air partition coefficient (Koa) at 25 °C for 46 novel OPEs by identifying optimal in silico tools and establishing prediction strategies based on molecular weights (MWs). Prediction discrepancies between in silico tools increased with MWs and structural complexity. Method evaluations for compounds with MWs > 450 g/mol suggest that COSMOtherm is advantageous in predicting Sw and Vp for alkyl-OPEs, while SPARC is better for predicting Vp for aryl- and halogenated-OPEs. For compounds with MWs > 500 g/mol, COSMOtherm and SPARC are recommended for Kow and Koa prediction, respectively. For smaller OPEs, average values from the top three of COSMOtherm, SPARC, EPI Suite, and OPERA, ranked by validation on traditional flame retardants, are recommended. Using improper software could cause deviations in multimedia distribution and overall persistence in the environment by up to 83 and 350%, respectively. The present data and prediction strategy are useful to enhance the reliability of environmental fate, exposure, and risk assessments of various OPEs and emerging contaminants. |
