Cronin Mark T D
School of Pharmacy and Biomolecular Sciences, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, England, UK.
Environ Sci Process Impacts. 2017 Mar 22;19(3):213-220. doi: 10.1039/c6em00687f.
The current state of the art of (Quantitative) Structure-Activity Relationships ((Q)SARs) to predict environmental toxicity is assessed along with recommendations to develop these models further. The acute toxicity of compounds acting by the non-polar narcotic mechanism of action can be well predicted, however other approaches, including read-across, may be required for compounds acting by specific mechanisms of action. The chronic toxicity of compounds to environmental species is more difficult to predict from (Q)SARs, with robust data sets and more mechanistic information required. In addition, the toxicity of mixtures is little addressed by (Q)SAR approaches. Developments in environmental toxicology including Adverse Outcome Pathways (AOPs) and omics responses should be utilised to develop better, more mechanistically relevant, (Q)SAR models.
本文评估了用于预测环境毒性的（定量）构效关系（(Q)SARs）的当前技术水平，并提出了进一步发展这些模型的建议。通过非极性麻醉作用机制起作用的化合物的急性毒性能够得到较好的预测，然而，对于通过特定作用机制起作用的化合物，可能需要其他方法，包括类推法。从（定量）构效关系预测化合物对环境物种的慢性毒性更加困难，需要强大的数据集和更多的作用机制信息。此外，（定量）构效关系方法很少涉及混合物的毒性问题。环境毒理学的发展，包括不良结局途径（AOPs）和组学反应，应被用于开发更好、更具作用机制相关性的（定量）构效关系模型。
