ChemFREE: a one-stop comprehensive platform for ecological and environmental risk evaluation of chemicals in one health world.

Abstract

Addressing health and safety crises stemming from various environmental and ecological issues is a core focus of One Health (OH), which aims to balance and optimize the health of humans, animals, and the environment. While many chemicals contribute significantly to our quality of life when properly used, others pose environmental and ecological health risks. Recently, assessing the ecological and environmental risks associated with chemicals has gained increasing significance in the OH world. In silico models may address time-consuming and costly challenges, and fill gaps in situations where no experimental data is available. However, despite their significant contributions, these assessment models are not web-integrated, leading to user inconvenience. In this study, we developed a one-stop comprehensive web platform for freely evaluating the eco-environmental risk of chemicals, named ChemFREE (Chemical Formula Risk Evaluation of Eco-environment, available in http://chemfree.agroda.cn/chemfree/). Inputting SMILES string of chemicals, users will obtain the assessment outputs of ecological and environmental risk, etc. A performance evaluation of 2935 external chemicals revealed that most classification models achieved an accuracy rate above 0.816. Additionally, the $Q_{F1}^2$metric for regression models ranges from 0.618 to 0.898. Therefore, it will facilitate the eco-environmental risk evaluation of chemicals in the OH world.