Abstract: Disclosed are techniques for considering biological and biochemical processes when searching for appropriate chemical surrogates. Rather than focusing purely on chemical structural similarities, consideration of biochemical similarities allows surrogates to be compared on how similarly they perform in the biological functions where toxicity ultimately occurs. Using comparisons of protein interactions and binding, the techniques of the present disclosure account for chemical flexibility (e.g., how parts of certain chemicals can bend or otherwise distort their shapes when binding) when determining similarity. Surrogates are thus chosen based on their likely biological activity.

Abstract: Disclosed is an estimated risk assessment prepared for a data-poor query chemical. When searching for appropriate chemical surrogates for the read-across, rather than focusing purely on chemical structural similarities, consideration of biochemical similarities allows surrogates to be compared on how similarly they perform in the biological functions where toxicity ultimately occurs. The estimated risk assessment includes a “credible interval” determined by the confidence that the surrogacy information included in the read-across adequately mimics the as-yet-undetermined information for the query chemical. A health-hazard risk is calculated based on the credible interval and is used to set estimated potential toxicity and safe values for the query chemical.