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ECHA 使用哪些结构来进行预测?

问题(中文)
ECHA 使用哪些结构来进行预测?
Question (EN)
Which structures does ECHA use to run predictions on?
中文内容由 Google Cloud Translation 自动生成,仅供参考;请以英文原文为准。问答资料来自欧盟化学品管理局(ECHA)官方网站。
答案(中文)
通用筛选使用一套扩展工具,根据注册档案和C&L通知中提供的标识符生成分子结构。该算法考虑了ECHA数据库中的所有注册/通知、所有成分和所有参考物质。对于每种参考物质,我们使用所有提供的标识符,例如CAS编号、CAS名称、IUPAC名称、SMILES、InChI和同义词。通过这种方式,我们可以确保算法在与注册物质相关的尽可能广泛的化学结构上运行。这意味着算法还会生成微量成分、杂质和添加剂的预测,但它们在联合提交中的浓度和出现频率将作为入围标准。在手动筛选过程中,成员国会检查预测的有效性,在某些情况下,由于生成了错误的结构信息,预测的有效性可能会受到影响,例如,当注册人提供的同义词指向的分子结构与注册中指定的成分、杂质或添加剂不同时。
Answer (EN)
Common screening uses an extended set of tools to generate molecular structures from the identifiers provided in registration dossiers and C&L notifications. The algorithms consider all registrations/notifications, all compositions and all reference substances in ECHA’s databases. For each reference substance, we use all identifiers provided, such as the CAS number, CAS name, IUPAC name, SMILES, InChI and synonyms. In this way, we can ensure that the algorithms are run on the broadest possible set of chemical structures associated with the registered substance. This means that the algorithms also generate predictions for minor constituents, impurities and additives, but their concentration and frequency of occurrence in the joint submission are used as criteria for shortlisting. During manual screening, Member States examine the validity of the predictions, which on some occasions may be compromised due to the generation of erroneous structural information, e.g. when a registrant provides a synonym that points to a molecular structure other than the constituent, impurity or additive indented to be included in the registration.