Mekenyan O G, Dimitrov S D, Pavlov T S, Veith G D
Laboratory of Mathematical Chemistry, University "Prof. As. Zlatarov", 8010 Bourgas, Bulgaria.
SAR QSAR Environ Res. 2005 Feb-Apr;16(1-2):103-33. doi: 10.1080/10629360412331319907.
This paper presents the framework of a QSAR-based decision support system which provides a rapid screening of potential hazards, classification of chemicals with respect to risk management thresholds, and estimation of missing data for the early stages of risk assessment. At the simplest level, the framework is designed to rank hundreds of chemicals according to their profile of persistence, bioaccumulation potential and toxicity often called the persistent organic pollutant (POP) profile or the PBT (persistent bioaccumulative toxicant) profile. The only input data are the chemical structure. The POPs framework enables decision makers to introduce the risk management thresholds used in the classification of chemicals under various authorities. Finally, the POPs framework advances hazard identification by integrating a metabolic simulator that generates metabolic map for each parent chemical. Both the parent chemicals and plausible metabolites are systematically evaluated for metabolic activation and POPs profile.
本文介绍了一种基于定量构效关系（QSAR）的决策支持系统框架，该系统可对潜在危害进行快速筛选，根据风险管理阈值对化学品进行分类，并在风险评估的早期阶段估算缺失数据。在最简单的层面上，该框架旨在根据数百种化学品的持久性、生物累积潜力和毒性概况（通常称为持久性有机污染物（POP）概况或持久性生物累积性有毒物质（PBT）概况）对其进行排名。唯一的输入数据是化学结构。POPs框架使决策者能够引入各当局在化学品分类中使用的风险管理阈值。最后，POPs框架通过集成一个代谢模拟器来推进危害识别，该模拟器可为每种母体化学品生成代谢图谱。对母体化学品和可能的代谢物都进行了代谢活化和POPs概况的系统评估。
