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<p>Tris(2-chloroethyl)phosphate (TCEP), a representative organophosphate ester (OPEs), is widely used in building materials, electronics manufacturing and the chemical industry, and is therefore frequently detected in aquatic environment. An ultrasonically (US) activated persulfate (PS) system was developed to degrade TCEP, and the influencing factors, mechanism of action and toxicity risk were systematically analyzed. The US/PS system achieved 97.23% removal under optimized conditions. However, coexisting anions (Cl<sup>−</sup>, HCO<sub>3</sub><sup>−</sup>, H<sub>2</sub>PO<sub>4</sub><sup>−</sup>) and organic matter (HA) inhibited degradation. Free radical quenching experiments and electron paramagnetic resonance (EPR) studies confirmed that ∙OH and SO<sub>4</sub><sup>·−</sup> oxidation were the main mechanisms for TCEP degradation. The degradation pathway of TCEP in this system was predicted using density functional theory (DFT) calculations and test results. In addition, the ecotoxicological evaluation of TCEP and its intermediates was carried out using the Toxicity Evaluation Software Tool (T.E.S.T.), which indicated that the US/PS degradation system can significantly reduce the ecotoxicity of the parent compound. This study combines experimental and theoretical approaches to provide new insights into TCEP removal from water. The proposed US/PS system features low energy consumption and high efficiency, maintaining stable performance even in real lake water (65.9% removal). These results provide theoretical and data support for treating OPE-containing wastewater and highlight the promising engineering applicability of this technique.</p>

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Experiments, DFT and Toxicity Evaluation of the Degradation of Tris (2-Chloroethyl) Phosphate (TCEP) by Ultrasonically-activated Persulfate System

  • 期刊论文

  • 发表日期：

    2025年12月12日

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  • Zihui Xu,
  • Zhiyong Gan,
  • Gang Kang,
  • Lucheng Zhang,
  • Mingqing Zhang,
  • Shilong Wu,
  • Rong Li

摘要

Tris(2-chloroethyl)phosphate (TCEP), a representative organophosphate ester (OPEs), is widely used in building materials, electronics manufacturing and the chemical industry, and is therefore frequently detected in aquatic environment. An ultrasonically (US) activated persulfate (PS) system was developed to degrade TCEP, and the influencing factors, mechanism of action and toxicity risk were systematically analyzed. The US/PS system achieved 97.23% removal under optimized conditions. However, coexisting anions (Cl−, HCO3−, H2PO4−) and organic matter (HA) inhibited degradation. Free radical quenching experiments and electron paramagnetic resonance (EPR) studies confirmed that ∙OH and SO4·− oxidation were the main mechanisms for TCEP degradation. The degradation pathway of TCEP in this system was predicted using density functional theory (DFT) calculations and test results. In addition, the ecotoxicological evaluation of TCEP and its intermediates was carried out using the Toxicity Evaluation Software Tool (T.E.S.T.), which indicated that the US/PS degradation system can significantly reduce the ecotoxicity of the parent compound. This study combines experimental and theoretical approaches to provide new insights into TCEP removal from water. The proposed US/PS system features low energy consumption and high efficiency, maintaining stable performance even in real lake water (65.9% removal). These results provide theoretical and data support for treating OPE-containing wastewater and highlight the promising engineering applicability of this technique.