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.

中文翻译：

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设计为环境友好型邻苯二甲酸酯衍生物的潜在环境风险调查。

从我们先前的研究中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线敏感性的邻苯二甲酸酯衍生物作为前体，从而在生物代谢，臭氧过程中其毒性和雌激素活性的变化可以研究它们的氧化，光催化降解，光降解和微生物降解。模拟了这些衍生物的转化途径，并计算了反应能垒。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的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，生物代谢产物，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；唯一不遵循这种趋势的产品是光降解产品。值得注意的是，产生更多潜在毒性化合物的途径是较不利的途径。我们的结果表明，设计的环境友好型邻苯二甲酸酯衍生物的转化产物可能会带来环境风险。为避免此类风险，应模拟这些衍生物的环境转化途径以筛选对环境友好的邻苯二甲酸酯分子。Environ Toxicol Chem 2020; 39：1138-1148。©2020 SETAC。和微生物降解产物；唯一不遵循这种趋势的产品是光降解产品。值得注意的是，产生更多潜在毒性化合物的途径是较不利的途径。我们的结果表明，设计的环境友好型邻苯二甲酸酯衍生物的转化产物可能会带来环境风险。为避免此类风险，应模拟这些衍生物的环境转化途径以筛选对环境友好的邻苯二甲酸酯分子。Environ Toxicol Chem 2020; 39：1138-1148。©2020 SETAC。和微生物降解产物；唯一不遵循这种趋势的产品是光降解产品。值得注意的是，产生更多潜在毒性化合物的途径是较不利的途径。我们的结果表明，设计的环境友好型邻苯二甲酸酯衍生物的转化产物可能会带来环境风险。为避免此类风险，应模拟这些衍生物的环境转化途径以筛选对环境友好的邻苯二甲酸酯分子。Environ Toxicol Chem 2020; 39：1138-1148。©2020 SETAC。我们的结果表明，设计的环境友好型邻苯二甲酸酯衍生物的转化产物可能构成环境风险。为避免此类风险，应模拟这些衍生物的环境转化途径以筛选对环境友好的邻苯二甲酸酯分子。Environ Toxicol Chem 2020; 39：1138-1148。©2020 SETAC。我们的结果表明，设计的环境友好型邻苯二甲酸酯衍生物的转化产物可能会带来环境风险。为避免此类风险，应模拟这些衍生物的环境转化途径以筛选对环境友好的邻苯二甲酸酯分子。Environ Toxicol Chem 2020; 39：1138-1148。©2020 SETAC。