随着每年化工开发和生产的增加,安全测试的需求和要求也增加了。除了传统的动物试验,定量结构-活性关系(QSAR)模型可用于预测化学结构的生物学效应,基于结构特征的定量特征分析。虽然适用于例如,制药,其他化合物的建模可能更具挑战性。环境中天然存在的重金属汞,一些有毒物种在水生生物中积累。虽然这是众所周知的,(生态)毒理学研究中只有很少的数据,这些都不能解释这种物种形成的行为。本工作重点介绍了水生动物中汞的当前毒性数据以及我们对未来QSAR建模的理解和数据的差距。所有公开的生态毒理学数据均来自数据库和文献。只有少数研究可以确定评估水生物种中汞的毒性。其中,使用PHREEQc确定可能的形态产物。这突出表明,汞暴露物种并不总是培养基中的主要物种。最后,建模物种的描述符是从ChemDes获得的,强调这些细节的可用性有限。需要额外的测试,考虑物种形成和生物相互作用,成功确定水生环境中不同汞物种的毒性分布。在目前的工作中,获得的汞物种特定数据不足,成功进行QSAR建模。这凸显了数据的严重缺乏,一种具有潜在致命影响的重金属。
With increasing annual chemical development and production, safety testing demands and requirements have also increased. In addition to traditional animal testing, quantitative structure-activity relationship (QSAR) modelling can be used to predict the biological effect of a chemical structure, based on the analysis of quantitative characteristics of structure features. Whilst suitable for e.g., pharmaceuticals, other compounds can be more challenging to model. The naturally occurring heavy metal mercury speciates in the environment, with some toxic species accumulating in aquatic organisms. Although this is well known, only little data is available from (eco)toxicological studies, none of which account for this speciation behaviour. The present work highlights the current toxicity data for mercury in aquatic animals and gaps in our understanding and data for future QSAR modelling. All publicly available ecotoxicology data was obtained from databases and literature. Only few studies could be determined that assessed mercury toxicity in aquatic species. Of these, likely speciation products were determined using PHREEQc. This highlighted that the mercury exposure species was not always the predominant species in the medium. Finally, the descriptors for the modelled species were obtained from ChemDes, highlighting the limited availability of such details. Additional testing is required, accounting for speciation and biological interactions, to successfully determine the toxicity profile of different mercury species in aquatic environments. In the present work, insufficient mercury-species specific data was obtained, to conduct QSAR modelling successfully. This highlights a significant lack of data, for a heavy metal with potentially fatal repercussions.