Lamon L, Asturiol D, Vilchez A, Ruperez-Illescas R, Cabellos J, Richarz A, Worth A
European Commission, Joint Research Centre (JRC), Ispra, Italy.
Leitat Technological Center, c/de la Innovació 2, Terrassa, Barcelona, Spain.
Comput Toxicol. 2019 Feb;9:143-151. doi: 10.1016/j.comtox.2018.12.002.
Different types of computational models have been developed for predicting the biokinetics, environmental fate, exposure levels and toxicological effects of chemicals and manufactured nanomaterials (MNs). However, these models are not described in a consistent manner in the scientific literature, which is one of the barriers to their broader use and acceptance, especially for regulatory purposes. Quantitative structure-activity relationships (QSARs) are models based on the assumption that the activity of a substance is related to its chemical structure. These models can be used to provide information on (eco)toxicological effects in hazard assessment. In an environmental risk assessment, environmental exposure models can be used to estimate the predicted environmental concentration (PEC). In addition, physiologically based kinetic (PBK) models can be used in various ways to support a human health risk assessment. In this paper, we first propose model reporting templates for systematically and transparently describing models that could potentially be used to support regulatory risk assessments of MNs, for example under the REACH regulation. The model reporting templates include (a) the adaptation of the QSAR Model Reporting Format (QMRF) to report models for MNs, and (b) the development of a model reporting template for PBK and environmental exposure models applicable to MNs. Second, we show the usefulness of these templates to report different models, resulting in an overview of the landscape of available computational models for MNs.
为预测化学品和人造纳米材料（MNs）的生物动力学、环境归宿、暴露水平及毒理效应，已开发出不同类型的计算模型。然而，这些模型在科学文献中的描述方式并不一致，这是其更广泛应用和接受的障碍之一，尤其是在监管方面。定量构效关系（QSARs）是基于物质活性与其化学结构相关这一假设的模型。这些模型可用于在危害评估中提供有关（生态）毒理效应的信息。在环境风险评估中，环境暴露模型可用于估计预测环境浓度（PEC）。此外，基于生理的动力学（PBK）模型可通过多种方式用于支持人类健康风险评估。在本文中，我们首先提出模型报告模板，用于系统且透明地描述可能用于支持MNs监管风险评估的模型，例如根据《化学品注册、评估、授权和限制法规》（REACH）。模型报告模板包括：（a）对QSAR模型报告格式（QMRF）进行调整以报告MNs模型；（b）开发适用于MNs的PBK和环境暴露模型的模型报告模板。其次，我们展示了这些模板在报告不同模型方面的实用性，从而对现有的MNs计算模型情况有一个概述。
