Toxicity and Estrogenicity of Bisphenol TMC in Oryzias melastigmaviaIn Vivo and In Silico Studies,Environmental Science & Technology

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Toxicity and Estrogenicity of Bisphenol TMC in Oryzias melastigmaviaIn Vivo and In Silico Studies
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2023-02-16 , DOI: 10.1021/acs.est.2c08009
Xiao-Pei Li _{1,

2} , Shu-Qing Qiu _{1,

2} , Guo-Yong Huang _{1,

2} , Dong-Qiao Lei _{1,

2} , Chen-Si Wang _{1,

2} , Lingtian Xie _{1,

2} , Guang-Guo Ying _{1,

2}

Affiliation

Bisphenol 4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl] phenol (BPTMC), as a substitute for bisphenol A, has been detected in environments. However, the ecotoxicological data of BPTMC are extremely scarce. Here, the lethality, developmental toxicity, locomotor behavior, and estrogenic activity of BPTMC at different concentrations (0.25–2000 μg/L) in marine medaka (Oryzias melastigma) embryos were examined. In addition, the in silico binding potentials of O. melastigma estrogen receptors (omEsrs) with BPTMC were assessed by docking study. Low-concentration BPTMC exposure (including an environmentally relevant concentration, 0.25 μg/L) resulted in stimulating effects, including hatching rate, heart rate, malformation rate, and swimming velocity. However, elevated concentrations of BPTMC led to an inflammatory response, changed heart rate and swimming velocity in the embryos and larvae. In the meantime, BPTMC (including 0.25 μg/L) altered the concentrations of estrogen receptor, vitellogenin, and endogenous 17 β-estradiol as well as the transcriptional levels of estrogen-responsive genes in the embryos or/and larvae. Furthermore, elaborate tertiary structures of omEsrs were built by ab initio modeling, and BPTMC exerted potent binding potential with three omEsrs with −47.23, −49.23, and −50.30 kJ/mol for Esr1, Esr2a, and Esr2b, respectively. This work suggests that BPTMC has potent toxicity and estrogenic effects in O. melastigma.

中文翻译：

双酚 TMC 在 Oryzias melastigmavia 体内和计算机研究中的毒性和雌激素性

双酚 4-[1-(4-羟基苯基)-3,3,5-三甲基环己基] 苯酚 (BPTMC) 作为双酚 A 的替代品，已在环境中检测到。然而，BPTMC的生态毒理学资料极为匮乏。在这里，检测了不同浓度 (0.25–2000 μg/L) 的 BPTMC 在海洋青鳉 ( Oryzias melastigma ) 胚胎中的致死率、发育毒性、运动行为和雌激素活性。此外，O. melastigma的计算机结合潜力通过对接研究评估 BPTMC 的雌激素受体 (omEsrs)。低浓度 BPTMC 暴露（包括环境相关浓度 0.25 μg/L）会产生刺激效应，包括孵化率、心率、畸形率和游泳速度。然而，BPTMC 浓度升高会导致炎症反应，改变胚胎和幼虫的心率和游泳速度。同时，BPTMC（含 0.25 μg/L）改变了雌激素受体、卵黄蛋白原和内源性 17 β-雌二醇的浓度以及胚胎或/和幼虫中雌激素反应基因的转录水平。此外，omEsrs 的精细三级结构由ab initio构建建模和 BPTMC 与三个 omEsrs 发挥了强大的结合潜力，分别对 Esr1、Esr2a 和 Esr2b 具有 -47.23、-49.23 和 -50.30 kJ/mol。这项工作表明，BPTMC 对O. melastigma具有强大的毒性和雌激素作用。

更新日期：2023-02-16

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