OCHEM models

The On-line Chemical Database and Modeling Environment models
The tools provide an access to ten models, namely physico-chemical properties (logP, melting point, water solubility), biological properties (BCF - bio-concentration factor, the Human Ether-a-go-go-related Gene (hERG) channel blockage, CYP1A2 inhibition) as well as toxicity prediction (multi-learning model), AMES and Lowest Effect Level (LOEL) as well as environmental toxicity (T. pyriformis). All models are part of the OCHEM platform and for each model there is a link to its reference and description in the respective publication at the OCHEM platform. The provided model interface allows an interested user to submit a SMILES of the analyzed compounds and retrieve prediction results. The predictions are performed on the OCHEM web site.

For end-users
Trained model
API Type:
Toxicology, chemical properties and bioassay databases
Applicability domain:
Predictive toxicology
Chemical properties, Risk assessment, Structure-activity relationship (SAR / QSAR), Predictive modelling
Biological area:
NOAEL/LOAEL, Acute toxicity
Targeted industry:
Drugs, Chemicals
Targeted users:
Risk assessors, Informed public, Researchers
Relevant OpenRiskNet case study:
ModelRX - Modelling for Prediction or Read Across
Support service:

Provided by:
BigChem GmbH
Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)
Login required:
Implementation status:
Application programming interface available
Integration status:
Integration in progress
Service integration operations completed:
Utilises the OpenRiskNet APIs to ensure that each service is accessible to our proposed interoperability layer.
Is annotated according to the semantic interoperability layer concept using defined ontologies.
Is containerised for easy deployment in virtual environments of OpenRiskNet instances.
Has documented scientific and technical background.
Is deployed into the OpenRiskNet reference environment.
Is listed in the OpenRiskNet discovery services.
Is listed in other central repositories like eInfraCentral, bio.tools and TeSS (ELIXIR).
Provides legal and ethical statements on how the service can be used.