Review on Predictive Models and Integration Strategies for Holistic Impact Assessment of Chemicals and Materials

TL;DR

This paper reviews strategies to integrate predictive models for a holistic assessment of chemicals and materials' safety and sustainability.

Contribution

The paper introduces and evaluates three model integration strategies to improve the coherence of chemical impact assessments.

Findings

Consensus integration combines predictions for the same impact categories.

Weighted aggregation unifies different scores into a single assessment.

Pipeline integration links models sequentially for a unified evaluation.

Abstract

Rapid innovation in chemicals and materials calls for
innovative
integrated approaches that can assess their impacts across different
areas. The Safe and Sustainable-by-Design (SSbD) framework, developed
by the European Commission’s Joint Research Centre (JRC), offers
a comprehensive approach with which to evaluate the safety and sustainability
of chemicals and materials across their lifecycle. While SSbD uses
various modeling approaches to assess impacts on human health, the
environment, and socioeconomic factors, these are often applied independently,
hindering a holistic understanding of the complex interactions between
these factors and thus the simultaneous optimization of function,
cost, safety and sustainability. This review describes existing predictive
models and available strategies for their integration to facilitate
more comprehensive and holistic chemical and material impact assessments.
Specifically, we examine three model integration strategies: consensus
integration that combines model predictions for the same impact categories,
weighted aggregation that combines different scores in a unified one,
and pipeline integration that links models sequentially to create
a more unified assessment. Furthermore, we address key concepts related
to the uncertainty of model predictions and the applicability domain
of models, highlighting how these evolve in integrated frameworks.
Insights into the applications of these integration strategies and
challenges will allow a more accurate, coherent, and sustainable approach
to chemical and material safety and sustainability assessments.

Figures