SEARCH EDCs

Users can opt for Search option in the navigation bar to obtain information on EDCs based on their chemical name, chemical identifiers such as PubChem, CAS, DSSTox or DEDuCT, or physicochemical properties. Further, one can also fetch the list of top 10 structurally similar EDCs to the query compound using chemical similarity search option.

The results of the query search will display a table containing the chemical name and chemical identifiers. Users can click on the name of an EDC from the resulting table to view the separate page containing the diverse information such as chemical structure, detailed experimental evidence, physicochemical properties, molecular descriptors, predicted ADMET properties, chemical-gene interaction, chemical-phenotype interaction, chemical-disease association, active ToxCast endpoints, associated adverse outcome pathways (AOPs), their presence in consumer products, chemical lists, and human biospecimens. The result page for a particular EDC also provides an option for the users to download its 2D and 3D structure, resulting table for predicted ADMET properties and molecular descriptors.

Simple search

Using simple search, users can retrieve EDCs in our database using the chemical name or their corresponding chemical identifiers (PubChem or CAS or DSSTox or DEDuCT).

Physicochemical filter

Using physicochemical filter, users can retrieve EDCs based on physicochemical properties such as molecular weight, logP, topological polar surface area (TPSA), hydrogen bond acceptors (HBA), hydrogen bond donors (HBD), heavy atoms, heteroatoms, and rotatable bonds.

Chemical similarity filter

The chemical similarity filter can be used to obtain top 10 EDCs that are structurally similar to the query compound in our database evaluated based on Tanimoto coefficient.

BROWSE EDCs

Users can retrieve EDCs based on the following types of classification using Browse option in the navigation bar.

1. BASED ON TYPE OF SUPPORTING EVIDENCE IN PUBLISHED EXPERIMENTS

Users can browse EDCs based on the type of supporting evidence for endocrine disruption from published experiments in humans or rodents. Users can also easily navigate back to the page listing all the chemicals in a group by clicking on the group information within the chemical information page.

2. BASED ON ENVIRONMENTAL SOURCE

The browse EDCs option helps the users to fetch the list of EDCs classified under any of the 7 broad categories or 48 sub-categories.

7 BROAD CATEGORIES

In this section, the users can retrieve the list of EDCs in each of the 7 broad categories. The results page provides the list of EDCs and the number of EDCs classified under each broad category. Moreover, the users can also click on the corresponding information within chemical pages, to navigate to the respective broad category pages.

48 SUB-CATEGORIES

In this section, the users can retrieve the list of EDCs in each of the 48 sub-categories. The results page provides the list of EDCs and the number of EDCs classified under each sub-category. Moreover, the users can easily navigate to the chemical list page by selecting appropriate information within the chemical information page.

3. BASED ON CHEMICAL CLASSIFICATION

The browse option based on chemical classification provides the non-overlapping two-level hierarchical classification of EDCs categorized using the structure and composition of EDCs. The tree map facilitates the users to filter out the set of EDCs based on chemical kingdom or chemical super class. The results page provides the list of EDCs and the number of EDCs present in the particular category. Moreover, the users can easily navigate back to the table information page, by clicking on the appropriate section in the chemical information page.

4. BASED ON SYSTEMS-LEVEL PERTURBATIONS AND ENDOCRINE-MEDIATED ENDPOINTS

Users can browse EDCs based on endocrine-mediated endpoints specific to 7 systems-level perturbations.

Chemical page
Associated AOPs

This page shows the various Adverse Outcome Pathways (AOPs) from AOP-Wiki (version: 2025-04-01), associated with the chemical, providing insights into potential mechanisms of toxicities. The associated AOPs are categorized based on the Level of Relevance which is defined as follows:

  1. Level 1: The stressor is associated with at least one KE within an AOP, where the KE is neither MIE nor AO within that AOP
  2. Level 2: The stressor is associated with at least one AO within an AOP, but not associated with any MIE within that AOP
  3. Level 3: The stressor is associated with at least one MIE within an AOP, but not associated with any AO within that AOP
  4. Level 4: The stressor is associated with at least one MIE and one AO within an AOP
  5. Level 5: The stressor is associated with at least one MIE and one AO within an AOP and there exists a directed path between the associated MIE and AO
Here, MIE stands for Molecular Initiating Event, KE stands for Key Event, and AO stands for Adverse Outcome.

For each associated AOP, the page provides information on the corresponding identifier, title, AO classification, OECD status, coverage score, and the KEs that are mapped to the toxicological endpoints associated with the chemical.

Here, the coverage score is defined as the fraction of KEs within the AOP, that are mapped to the chemical-associated toxicological endpoints.

The 'Taxonomic applicability' column provides data on the organisms for which the AOP is applicable.



DEDuCT-KG page
Interactive DEDuCT Knowledge Graph
The DEDuCT-KG page allows the users to interact with the DEDuCT knowledge graph that is hosted in the neo4j database. This interactive user interface (UI) allows users to query individual nodes, or find the shortest paths present between any two nodes.
1. Searching & Filtering

2. Toolbar Overview

The toolbar located above the network view provides several utility functions:



3. Network Interaction

Important Technical Notes: