ChemFREE

ChemFREE evaluates the eco-environmental risk of chemicals by accepting SMILES strings as input and generating assessment outputs through in silico models.

Key Features:

• SMILES-based Input: Users input SMILES strings of chemicals to obtain assessment outputs.
• Classification Models: Classification models achieved accuracy rates above 0.816 for 2935 external chemicals.
• Regression Models: Regression models achieved QF12 metric values ranging from 0.618 to 0.898.
• Ecological Risk Assessment: The platform evaluates ecological risk of chemicals.
• Environmental Risk Assessment: The platform evaluates environmental risk of chemicals.

Scientific Applications:

• One Health Risk Evaluation: The platform facilitates eco-environmental risk evaluation of chemicals within the One Health framework balancing human, animal, and environmental health.
• Gap-filling for Missing Experimental Data: In silico models address situations where no experimental data is available.
• Alternative to Traditional Risk Assessment: The platform addresses time-consuming and costly challenges of traditional risk assessment methods.

Methodology:

The platform incorporates in silico models including classification and regression models trained and evaluated on 2935 external chemicals; specific algorithmic details are not stated in the sources.