MOAtox

The mode of toxic action (MOA) has been recognized as a key determinant of chemical toxicity and as an alternative to chemical class-based predictive toxicity modeling. However, the development of quantitative structure activity relationship (QSAR) and other models has been limited by the availability of comprehensive high quality MOA and toxicity databases. The current study developed a dataset of MOA assignments for 1213 chemicals that included a diversity of metals, pesticides, and other organic compounds that encompassed six broad and 31 specific MOAs. MOA assignments were made using a combination of high confidence approaches that included international consensus classifications, QSAR predictions, and weight of evidence professional judgment based on an assessment of structure and literature information

毒性作用模式（Mode of Toxic Action，MOA）已被公认为化学物质毒性的关键决定因素，同时也是替代基于化学类别开展预测性毒性建模的可行路径。然而，定量构效关系（Quantitative Structure-Activity Relationship，QSAR）及其他相关模型的开发，却因缺乏高质量的综合毒性作用模式与毒性数据库而受到限制。本研究构建了一套针对1213种化学物质的毒性作用模式标注数据集，所涉物质涵盖多种金属、农药及其他有机化合物，共包含6大类与31种特异性毒性作用模式。该数据集的毒性作用模式标注工作，采用了多种高可信度方法相结合的方式，包括国际共识分类、定量构效关系预测，以及基于物质结构与文献信息评估的证据权重专业判断。