敌草隆副产物1急性经口毒性分析数据

采集了化学品毒性数据，通过分类筛选并结合毒性机理和毒理数据的分析得到用于计算的源物质信息，应用到敌草隆副产物1的急性经口毒性计算，分析得出敌草隆副产物1的急性经口毒性各类指标的科学数据，为进一步的毒性评估和安全性分析提供了依据，该化学品的毒性分析数据可以作为重要依据应用于在世界各国的化学品注册或登记中。（1）数据来源
使用 QSAR Toolbox 软件，从多个数据库中采集物质和毒性数据，涵盖急性经口毒性、毒性危害分类、致癌性、肿瘤学分类、皮肤刺激/腐蚀性、化学元素、生物富集、水解半衰期、细胞基因表达等数据信息。
（2）数据处理
初步筛选：使用首要分类规则对物质进行初步筛选，从上述数据库中获得70946个物质作为子分类筛选基础；
子分类筛选：逐步实施9类分层筛选规则，并通过物质毒性机理和毒理数据分析，最终确定目标源物质；
相似物法推算：根据最终筛选确定的目标源物质，使用交叉参照方法中的相似物法进行推算，获得目标物质敌草隆副产物1的急性经口毒性。

This dataset collects chemical toxicity data, derives source substances for computational use via categorical screening integrated with analysis of toxicity mechanisms and toxicological data, and applies this workflow to the acute oral toxicity calculation of Diuron byproduct 1. Scientific data on all indicators of the acute oral toxicity of Diuron byproduct 1 are generated through analysis, which provides a foundation for subsequent toxicity assessment and safety analysis. The toxicity analysis data of this chemical can serve as a critical reference for chemical registration or authorization across global jurisdictions.

(1) Data Source
The QSAR Toolbox software was utilized to retrieve substance and toxicity data from multiple databases, including but not limited to acute oral toxicity, toxicity hazard classification, carcinogenicity, oncological classification, skin irritation/corrosion, chemical elemental composition, bioaccumulation potential, hydrolysis half-life, and cellular gene expression data.

(2) Data Processing
Preliminary Screening: Primary classification rules were applied to conduct preliminary screening of substances, and 70,946 substances were obtained from the aforementioned databases as the foundation for subcategory screening;
Subcategory Screening: Nine tiers of hierarchical screening rules were implemented sequentially, and target source substances were finally identified through analysis of substance toxicity mechanisms and toxicological data;
Analog Method Extrapolation: Based on the finally screened target source substances, the analog method under the cross-reference methodology was employed for extrapolation, and the acute oral toxicity of the target substance Diuron byproduct 1 was obtained.

搜集汇总

背景与挑战

背景概述

该数据集专注于敌草隆副产物1的急性经口毒性分析，包含70947条数据，覆盖化学物质登记号、简化分子线性输入规范、急性经口毒性、致癌性预警等多个毒性指标。它通过QSAR Toolbox软件采集和处理毒性数据，采用相似物法进行推算，旨在为化学品毒性评估和安全性分析提供科学依据，支持在全球范围内的化学品注册或登记应用。