Faculty of Pharmacy, University of Ljubljana, Aškerčeva 7, SI - 1000, Ljubljana, Slovenia.
Chemosphere. 2021 Feb;264(Pt 1):128447. doi: 10.1016/j.chemosphere.2020.128447. Epub 2020 Sep 28.
Parabens are endocrine-disrupting chemicals present in a variety of pharmaceutical and personal care products. Due to their wide-spread use, significant amounts are also released into the aquatic domain of the environment. During water disinfection, parabens give rise to halogenated transformation products. As opposed to parabens, there is considerable lack of knowledge with regard to the endocrine-disrupting potential of their halogenated counterparts, which presents a challenge for regulatory decision making. We aimed to fill this knowledge gap by using the Endocrine Disruptome and VirtualToxLab™ to predict their endocrine-disrupting potential on the basis of calculated affinities for different nuclear receptors. The applied computational approach indicates a high probability of halogenated parabens binding to glucocorticoid, thyroid and aryl hydrocarbon receptors and suggests that disinfection is likely to form transformation products with more pronounced endocrine-disrupting activities than those of parent parabens. The obtained results not only highlight the need for additional in vitro/in vivo investigations of these chemicals as endocrine disruptors but also provide a means of guiding and prioritizing these future studies, in order to assess fully their hazard to human health.
对羟基苯甲酸酯是一种存在于多种药物和个人护理产品中的内分泌干扰化学物质。由于其广泛使用，大量对羟基苯甲酸酯也被释放到环境的水生领域。在水消毒过程中，对羟基苯甲酸酯会产生卤代转化产物。与对羟基苯甲酸酯不同，其卤代物的内分泌干扰潜力知之甚少，这给监管决策带来了挑战。我们旨在通过使用内分泌干扰组和 VirtualToxLab™，根据不同核受体的计算亲和力来预测其内分泌干扰潜力，从而填补这一知识空白。应用的计算方法表明，卤代对羟基苯甲酸酯很有可能与糖皮质激素、甲状腺和芳香烃受体结合，并表明消毒可能会形成具有比母体对羟基苯甲酸酯更明显内分泌干扰活性的转化产物。所得结果不仅强调了需要对这些化学物质作为内分泌干扰物进行额外的体外/体内研究，还为指导和优先进行这些未来的研究提供了一种手段，以便充分评估它们对人类健康的危害。
