CTIS, Rillieux La Pape, France.
SAR QSAR Environ Res. 2011 Mar;22(1-2):89-106. doi: 10.1080/1062936X.2010.548349.
More than 20 years ago, Ashby and Tennant showed the interest of structural alerts for the prediction of the carcinogenicity of chemicals. These structural alerts are functional groups or structural features of various sizes that are linked to the level of carcinogenicity of chemicals. Since this pioneering work it has been possible to refine the alerts over time, as more experimental results have become available and additional mechanistic insights have been gained. To date, one of the most advanced lists of structural alerts for evaluating the carcinogenic potential of chemicals is the list proposed by Benigni and Bossa and that is implemented as a rule-based system in Toxtree and in the OECD QSAR Application Toolbox. In order to gain insight into the applicability of this system to the detection of potential carcinogens we screened about 200 pesticides and biocides showing a high structural diversity. Prediction results were compared with experimental data retrieved from an extensive bibliographical review. The prediction correctness was only equal to 60.14%. Attempts were made to analyse the sources of mispredictions.
20 多年前，Ashby 和 Tennant 就展示了结构警示物在预测化学品致癌性方面的应用。这些结构警示物是与化学品致癌性水平相关的各种大小的功能基团或结构特征。自这项开创性工作以来，随着更多实验结果的出现和获得更多的机制见解，这些警示物已经得到了不断的完善。迄今为止，用于评估化学品致癌潜力的最先进的结构警示物列表之一是 Benigni 和 Bossa 提出的列表，并作为基于规则的系统在 Toxtree 和 OECD QSAR 应用工具箱中实施。为了深入了解该系统在检测潜在致癌物方面的适用性，我们筛选了大约 200 种具有高结构多样性的农药和生物杀灭剂。预测结果与从广泛文献综述中检索到的实验数据进行了比较。预测正确率仅为 60.14%。我们尝试分析误报的来源。
