Introduction

In the realm of materials science, the quest for safer, more sustainable alternatives to traditional compounds is ever-pressing. Polycarbonate plastics, widely used due to their robustness and clarity, traditionally rely on bisphenol A (BPA) in their production.

However, BPA’s safety concerns, particularly in applications involving direct human contact, have led to significant public and scientific scrutiny.

This case study explores how Simreka’s AI-driven platform was leveraged to rapidly develop BPA-free polycarbonate formulations that meet, if not exceed, the performance standards of traditional polycarbonate.

Problem Statement

BPA, integral to conventional polycarbonate production, has been linked to various health risks, prompting a need for alternatives, especially in products that interact with food or are used in medical applications. The challenge was not just to eliminate BPA but to ensure that the new formulations maintained the material’s esteemed properties such as impact strength, optical clarity, and thermal resistance.

Objective

The primary goal was the swift discovery and development of alternative poly​_carbonate formulations devoid of or containing minimal BPA. These new formulations needed to deliver performance comparable to or better than existing products, align with regulatory standards, and be economically viable for large-scale production.

Methodology

Utilizing Simreka’s AI-driven predictive analytics, the study analyzed decades of production data tosimulate and validate potential BPA-free formulations. The AI platform’s capability to process vastdatasets enabled the exploration of numerous combinations of ingredients to identify substitutes thatmet thedesired criteriawithoutcompromising thematerial’sproperties.

1. Data Integration: Comprehensive datasets, including historical compounding information and regulatory requirements, were integrated into Simreka’s platform.

2. Simulation and Optimization: AI algorithms simulated various alternative formulations, optimizing them based on their mechanical, optical, and thermal properties.

3. Performance Validation: The top candidates were virtually tested under varied conditions to ensure they met the required performance metrics.

Results

Simreka’s AI platform significantly expedited the formulation discovery process:

• Speed of Discovery: Alternative formulations were identified 15 times faster than conventional R&D methods.

• Reduction in BPA Content: Successful formulations contained less than 10% BPA by weight, with some stable formulations featuring less than 2%, all while maintaining satisfactory performance.

• Performance Metrics: The new BPA-free polycarbonate exhibited high impact strength and toughness, with thermal stability up to 135°C and over 90% light transmittance, making it

comparable to traditional counterparts.

Impact

The adoption of AI for the discovery of alternative materials not only enhances the safety and sustainability of end products but also introduces significant cost efficiencies:

• Regulatory Compliance: Formulations developed were in line with stringent safety standards, facilitating smoother regulatory approvals.

• Market Responsiveness: The ability to quickly innovate within the material science domain allows companies to stay ahead in competit​_ive markets, particularly in sectors demanding high safety standards.

• Environmental and Health Benefits: Reduced reliance on BPA aligns with global health and environmental directives, decreasing potential liabilities associated with human exposure to

harmful chemicals.

Conclusion

The deployment of Simreka’s Data and AI-powered software stack in developing BPA-free polycarbonate is a testament to the power of digital transformation in traditional industries like chemical manufacturing.

By integrating deep learning and predictive analytics, Simreka has not only addressed significant health concerns but also enhanced the material innovation process, paving the way for safer, more sustainable materials development.

This case study underscores the crucial role of Simreka’s AI platforms in meeting the modern demands of material safety, regulatory compliance, and environmental stewardship.