CAESAR models for developmental toxicity.
CAESAR models for developmental toxicity.
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DOI：
10.1186/1752-153x-4-s1-s4
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发表时间：
2010-07-29
影响因子：
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通讯作者：
Benfenati E
中科院分区：
文献类型：
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作者：
Cassano A;Manganaro A;Martin T;Young D;Piclin N;Pintore M;Bigoni D;Benfenati E
新的 REACH 立法要求对欧洲市场上大量化学品的多个终点进行评估。由于实验的复杂性、长度和成本，发育毒性是最难评估的终点之一。在 REACH 本身提供的 QSAR（计算机）方法的鼓励下，CAESAR 项目开发了多种模型。使用不同的统计/数学方法开发了两种发育毒性 QSAR 模型。两种型号均表现良好。第一个基于随机森林算法进行分类，而第二个基于自适应模糊划分算法。第一个模型已经实现并插入到CAESAR在线应用程序中，该应用程序是基于java的软件，允许每个人自由使用模型。 CAESAR QSAR 模型的开发旨在最大限度地减少误报，从而使其更适用于 REACH。 CAESAR 在线应用程序确保行业和监管机构可以轻松访问和使用发育毒性模型（以及其他四个终点的模型）。
The new REACH legislation requires assessment of a large number of chemicals in the European market for several endpoints. Developmental toxicity is one of the most difficult endpoints to assess, on account of the complexity, length and costs of experiments. Following the encouragement of QSAR (in silico) methods provided in the REACH itself, the CAESAR project has developed several models. Two QSAR models for developmental toxicity have been developed, using different statistical/mathematical methods. Both models performed well. The first makes a classification based on a random forest algorithm, while the second is based on an adaptive fuzzy partition algorithm. The first model has been implemented and inserted into the CAESAR on-line application, which is java-based software that allows everyone to freely use the models. The CAESAR QSAR models have been developed with the aim to minimize false negatives in order to make them more usable for REACH. The CAESAR on-line application ensures that both industry and regulators can easily access and use the developmental toxicity model (as well as the models for the other four endpoints).