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