精异丙甲草胺副产物B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，应用到精异丙甲草胺副产物B的急性经口毒性计算，分析得出精异丙甲草胺副产物B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，涵盖高产量化学品分类、急性水生毒性、DNA结合、眼睛刺激/腐蚀性、致突变性、蛋白结合、毒性危害分类、生物降解、有机官能团等数据信息。
（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8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，获得目标物质精异丙甲草胺副产物B的急性经口毒性。

This dataset collects chemical toxicity data, acquires source substance information for calculation through classification screening combined with analysis of toxic mechanisms and toxicological data, and applies it to the acute oral toxicity calculation of byproduct B of metolachlor. Scientific data on various indicators of the acute oral toxicity of byproduct B of metolachlor are obtained via analysis, providing a basis for further toxicity assessment and safety analysis. The toxicity analysis data of this chemical can serve as an important basis for chemical registration or licensing in countries worldwide.

(1) Data Source
The QSAR Toolbox software was utilized to collect substance and toxicity data from multiple databases, covering information such as high-production-volume chemical classification, acute aquatic toxicity, DNA binding, eye irritation/corrosion, mutagenicity, protein binding, toxic hazard classification, biodegradation, and organic functional groups.

(2) Data Processing
Preliminary Screening: Preliminary screening of substances was conducted using primary classification rules, and 70,946 substances were obtained from the aforementioned databases as the basis for subclassification screening;
Subclassification Screening: Eight layers of hierarchical screening rules were gradually implemented, and target source substances were finally determined through analysis of substance toxic mechanisms and toxicological data;
Analog Method Extrapolation: Based on the target source substances confirmed through final screening, the analog method under the cross-reference approach was adopted for extrapolation, and the acute oral toxicity of the target substance, byproduct B of metolachlor, was obtained.

搜集汇总

背景与挑战

背景概述

该数据集专注于精异丙甲草胺副产物B的急性经口毒性分析，包含70,947条数据，以xlsx格式存储。它通过整合多源化学品毒性信息，应用分类筛选和相似物法推算，生成用于毒性计算的科学指标，为化学品安全性评估和全球注册提供关键依据。