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Computational Toxicology & Chemical Screening


Chemical/raw material screening & multivariate assessment

In today’s marketplace, it is crucial to have the fullest understanding possible of the chemicals and materials that are in your product. This includes those that are present intentionally and those that are not. Further, it is important to partner with your suppliers to collect vital pieces of this information. We can help you first identify the chemicals and raw materials in your portfolio, and subsequently conduct rigorous multivariate assessments that consider environmental impact, human health, ecotoxicity, and social metrics for a variety of endpoints. We conduct these assessments using a variety of information sources including through models developed by our team and those that are publically available. In all cases, our clients own the final assessment as well as the raw data used in the assessment.

Alternatives identification & assessment

There are significant pressures – from regulations such as California’s Green Chemistry legislation and from the market, driven by increasing consumer awareness – to identify alternatives to chemicals that have been deemed to be of concern. From a business standpoint, it makes sense to start moving away from these chemicals and materials. Our analysis begins by asking what service this chemical or material is providing in your product, and what is the best way of providing that service that balances financial, environmental, and human health considerations. In this way, we are not just identifying drop-in replacements but working with our clients to rethink their current products for enhanced performance and value. Once we identify a potential alternative, we evaluate its expected performance while considering its endpoints, its potential trade-offs, and any possible conflicts with your existing infrastructure.

Chemical modeling for toxicity endpoints

We have developed models based on physiochemical properties, reaction mechanisms, thermodynamics, and binding mechanics to predict the likelihood that a chemical will be of concern for a given endpoint. Work thus far has focused on aquatic toxicity and dermal enpoints, but the approach is readily expandable to other toxicity endpoints of interest. These models can be used as predictive screening tools, but are potentially even more powerful to guide the innovation of new chemicals.