Moving toward species-relevant chemical safety assessments and away from animal testing requires access to reliable data to develop and build confidence in new approaches. The Integrated Chemical Environment (ICE) provides tools and curated data centered around chemical safety assessment. This article describes updates to ICE, including improved accessibility and interpretability of in vitro data via mechanistic target mapping and enhanced interactive tools for in vitro to in vivo extrapolation (IVIVE). Mapping of in vitro assay targets to toxicity endpoints of regulatory importance uses literature-based mode-of-action information and controlled terminology from existing knowledge organization systems to support data interoperability with external resources. The most recent ICE update includes Tox21 high-throughput screening data curated using analytical chemistry data and assay-specific parameters to eliminate potential artifacts or unreliable activity. Also included are physicochemical/ADME parameters for over 800,000 chemicals predicted by quantitative structure-activity relationship models. These parameters are used by the new ICE IVIVE tool in combination with the U.S. Environmental Protection Agency's httk R package to estimate in vivo exposures corresponding to in vitro bioactivity concentrations from stored or user-defined assay data. These new ICE features allow users to explore the applications of an expanded data space and facilitate building confidence in non-animal approaches.

转向与物种相关的化学品安全评估并远离动物测试需要获得可靠的数据来开发新方法并建立对新方法的信心。综合化学环境 (ICE) 提供以化学品安全评估为中心的工具和精选数据。本文介绍了 ICE 的更新，包括通过机械目标映射改进体外数据的可访问性和可解释性，以及用于体外到体内外推 (IVIVE) 的增强交互式工具。将体外测定目标映射到具有监管重要性的毒性终点，使用基于文献的作用模式信息和现有知识组织系统中的受控术语来支持与外部资源的数据互操作性。最新的 ICE 更新包括使用分析化学数据和特定测定参数整理的 Tox21 高通量筛选数据，以消除潜在的伪影或不可靠的活动。还包括通过定量结构-活性关系模型预测的超过 800,000 种化学品的物理化学/ADME 参数。新的 ICE IVIVE 工具与美国环境保护局的 httk R 软件包结合使用这些参数，根据存储的或用户定义的测定数据估计与体外生物活性浓度相对应的体内暴露量。这些新的 ICE 功能使用户能够探索扩展数据空间的应用，并有助于建立对非动物方法的信心。