College of Environmental Science and Engineering, North China Electric Power University, Beijing, China.
The State Key Laboratory of Regional Optimization of the Energy System, North China Electric Power University, Beijing, China.
Environ Toxicol Chem. 2020 May;39(6):1138-1148. doi: 10.1002/etc.4710. Epub 2020 Apr 26.
Phthalate derivatives with low estrogenic activity, high infrared spectrum signals, high Raman characteristic vibration spectrum, high fluorescence intensity, and high ultraviolet sensitivity were selected as precursors from our previous studies, so that the changes in their toxicity and estrogenic activity during biological metabolism, ozone oxidation, photocatalytic degradation, photodegradation, and microbial degradation could be studied.The transformation pathways of these derivatives were simulated, and the reaction energy barriers were calculated. To determine the potential environmental risks of these phthalate derivatives, the pharmacophore models of biotoxicity and estrogen activity of phthalates were used to predict the biotoxicity and estrogen activity of the transformed products. The results showed an increase in the biotoxicity and estrogen activity of the biometabolites, ozonation products, photocatalytic degradation products, and microbial degradation products; the only products that did not follow this trend were the photodegradation products. Notably, the pathways that produced more potentially toxic compounds were the less favorable paths. Our results indicate that the transformation products of the designed environmentally friendly phthalate derivatives potentially pose environmental risks. To avoid such risks, the environmental transformation pathway of these derivatives should be simulated to screen for environmentally friendly phthalate molecules. Environ Toxicol Chem 2020;39:1138-1148. © 2020 SETAC.
选择具有低雌激素活性、高红外光谱信号、高拉曼特征振动光谱、高荧光强度和高紫外灵敏度的邻苯二甲酸酯衍生物作为前体，来自我们之前的研究，以便研究它们在生物代谢、臭氧氧化、光催化降解、光降解和微生物降解过程中的毒性和雌激素活性变化。模拟这些衍生物的转化途径，并计算反应能垒。为了确定这些邻苯二甲酸酯衍生物的潜在环境风险，使用邻苯二甲酸酯的生物毒性和雌激素活性药效团模型来预测转化产物的生物毒性和雌激素活性。结果表明，生物代谢物、臭氧化产物、光催化降解产物和微生物降解产物的生物毒性和雌激素活性增加；唯一不符合这一趋势的是光降解产物。值得注意的是，产生更多潜在有毒化合物的途径是不太有利的途径。我们的结果表明，设计的环保邻苯二甲酸酯衍生物的转化产物可能对环境构成风险。为了避免这种风险，应模拟这些衍生物的环境转化途径，以筛选出环保的邻苯二甲酸酯分子。环境毒理化学 2020；39:1138-1148。 © 2020 SETAC。
