单季戊四醇皮肤致敏分析数据

采集了化学品毒性数据，通过系统性的多步筛选策略和交叉参照评估方法，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，应用到单季戊四醇对于皮肤致敏的计算，分析得出单季戊四醇对皮肤致敏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。（1）数据来源：使用 QSAR Toolbox 4.7.1 软件，从该软件数据库中采集物质和毒性数据，涵盖生物累积、化学活性、生态毒性、经口毒性、皮肤刺激性等领域。
（2）数据处理：
初步筛选： 应用首要分类规则，从数据集中提取64761种物质作为初始筛选基础。
子分类筛选： 逐步实施以下7类分层筛选规则，具体为OASIS蛋白质结合（子分类）、化学元素（子分类）、蛋白质结合效力Cys（DPRA 13%）（子分类）、蛋白质结合效力Lys（DPRA 13%）（子分类）、ECOSAR水生毒性分类（子分类）、修正版急性水生毒性分类（子分类）、结构相似性（子分类）。
毒性机理与毒理数据分析：确定目标源物质，进行交叉参照计算，运用相似物法对单季戊四醇的皮肤致敏进行推算，获得单季戊四醇对皮肤致敏的科学数据。

This dataset collects chemical toxicity data, and obtains source substance information for calculation via a systematic multi-step screening strategy and cross-reference evaluation method, combined with the analysis of toxicological mechanisms and toxicological data. It is applied to the calculation of skin sensitization of monopentaerythritol, and analyzes the scientific data of various skin sensitization-related indicators of monopentaerythritol, providing a basis for further toxicity assessment and safety analysis.

(1) Data Source: The QSAR Toolbox 4.7.1 software was utilized to collect substance and toxicity data from its internal database, covering multiple domains including bioaccumulation, chemical reactivity, ecotoxicity, oral toxicity, skin irritation, and others.

(2) Data Processing:
- Preliminary Screening: The primary classification rules were applied to extract 64,761 substances from the dataset as the foundation for initial screening.
- Sub-classification Screening: Seven types of hierarchical screening rules were implemented step-by-step, specifically: OASIS protein binding (sub-classification), chemical element (sub-classification), protein binding potency Cys (DPRA 13%) (sub-classification), protein binding potency Lys (DPRA 13%) (sub-classification), ECOSAR aquatic toxicity classification (sub-classification), revised acute aquatic toxicity classification (sub-classification), and structural similarity (sub-classification).
- Toxicological Mechanism and Toxicological Data Analysis: Target source substances were identified, cross-reference calculations were conducted, and the analog method was used to extrapolate the skin sensitization of monopentaerythritol, thereby obtaining the scientific data of various skin sensitization-related indicators for monopentaerythritol, which provides a reliable basis for further toxicity assessment and safety analysis.

搜集汇总

背景与挑战

背景概述

该数据集包含单季戊四醇的皮肤致敏分析数据，共26861条记录，数据格式为xlsx，按需更新。通过多步筛选和交叉参照评估方法，分析单季戊四醇对皮肤致敏的各类指标，为毒性评估和安全性分析提供科学依据。