Abstract
Initial design stages are inherently complex and often lack comprehensive information, posing challenges in evaluating sustainability metrics. Machine Learning (ML) emerges as a valuable solution to address these challenges. ML algorithms, particularly effective in predicting environmental impacts of new chemicals with limited data, enable more informed decisions in sustainable design. This study focuses on employing ML for predicting the environmental impacts related to human health, ecosystem quality, climate change, and resource utilization to aid in early-stage environmental impact assessment of chemical processes. The effectiveness of the ML algorithm, eXtreme Gradient Boosting (XGBoost) tested using a dataset of 350 points, divided into training, testing, and validation sets. The study also includes a practical application of the model in a cradle-to-cradle LCA of N-Methylpyrrolidone (NMP), demonstrating its utility in sustainable chemical process design. This approach signifies a significant advancement in the early stages of process design, highlighting the potential of ML in enhancing environmental sustainability in the chemical industry.