Abstract: The global abuse of new psychoactive substances is becoming more and more prominent, resulting in the frequent occurrence of hazard social events. Mastering the structural and toxicological characteristics of new psychoactive substances is an important approach to effective control. However, most new psychoactive substances lack structural and toxicological data, which brings great challenges to the current drug control work. Quantitative structure-activity relationship （QSAR） is a model for constructing the relationship between structural characteristics and bioactivity of compounds. It can use the characteristic data of known compounds combined with statistics to predict the structural characteristics of unknown compounds. In this way, the structural parameters and functional mechanism of the unknown compounds can be inferred, which is expected to provide auxiliary guidance for identification. This paper reviews the QSAR modeling process, its research progress and applications in new psychoactive substances such as fentanyl, phenylethylamine, tryptamine and synthetic cannabinoids, in order to provide a basis for the identification and toxicity evaluation of new psychoactive substances.

Key words: new psychoactive substances（NPS）, quantitative structure-activity relationship, fentanyl, phenylethylamines, tryptamines, synthetic cannabinoids

摘要： 新精神活性物质在全球范围内的滥用问题越来越突出，由此引发的社会危害事件频繁发生，掌握新精神活性物质的结构及毒性特征是对其进行有效管控的重要手段。然而大多数新精神活性物质缺乏结构、毒理学资料，给当前的禁毒工作带来重大挑战。定量构效关系是一种构建化合物结构特征与生物活性关系的模型工具，可利用已知化合物的特征数据并结合数理统计学知识来预测未知化合物的结构特性，从而推断其重要结构参数及作用机制，有望为鉴定工作提供辅助性指导。通过综述定量构效关系建模过程及其在芬太尼类、苯乙胺类、色胺类、合成大麻素类等新精神活性物质中的研究进展与应用，以期为新精神活性物质的鉴定及毒性评价研究提供基础。

关键词: 新精神活性物质, 定量构效关系, 芬太尼类, 苯乙胺类, 色胺类, 合成大麻素类