The performance of chemical safety assessment within the domain of environmental toxicology is often impeded by a shortfall of appropriate experimental data describing potential hazards across the many compounds in regular industrial use. In silico schemes for assigning aquatic-relevant modes or mechanisms of toxic action to substances, based solely on consideration of chemical structure, have seen widespread employment─including those of Verhaar, Russom, and later Bauer (MechoA). Recently, development of a further system was reported by Sapounidou, which, in common with MechoA, seeks to ground its classifications in understanding and appreciation of molecular initiating events. Until now, this Sapounidou scheme has not seen implementation as a tool for practical screening use. Accordingly, the primary purpose of this study was to create such a resource─in the form of a computational workflow. This exercise was facilitated through the formulation of 183 structural alerts/rules describing molecular features associated with narcosis, chemical reactivity, and specific mechanisms of action. Output was subsequently compared relative to that of the three aforementioned alternative systems to identify strengths and shortcomings as regards coverage of chemical space.

中文翻译：

---

促进水生毒物机械分类的计算机结构分析工具的构建

环境毒理学领域的化学品安全评估的执行常常受到缺乏适当的实验数据的阻碍，这些数据描述了常规工业使用中许多化合物的潜在危害。仅基于对化学结构的考虑，为物质分配与水生相关的模式或毒性作用机制的计算机模拟方案已经得到广泛应用，包括 Verhaar、Russom 和后来的 Bauer (MechoA) 的方案。最近，Sapounidou 报告了进一步系统的开发，该系统与 MechoA 一样，试图将其分类建立在对分子起始事件的理解和评价的基础上。直到现在，这个 Sapounidou 方案还没有被视为实际筛选使用的工具。因此，这项研究的主要目的是以计算工作流的形式创建这样的资源。通过制定 183 个描述与麻醉、化学反应性和特定作用机制相关的分子特征的结构警报/规则，促进了这项工作。随后将输出与上述三个替代系统的输出进行比较，以确定在化学空间覆盖方面的优势和劣势。