Two-Stage Machine Learning-Based Approach to Predict Points of Departure for Human Noncancer and Developmental/Reproductive Effects.

Chemical points of departure (PODs) for critical health effects are crucial for evaluating and managing human health risks and impacts from exposure. However, PODs are unavailable for most chemicals in commerce due to a lack of toxicity data. We therefore developed a two-stage machine learning (ML) framework to predict human-equivalent PODs for oral exposure to organic chemicals based on chemical structure.

Potential for Machine Learning to Address Data Gaps in Human Toxicity and Ecotoxicity Characterization.

Machine Learning (ML) is increasingly applied to fill data gaps in assessments to quantify impacts associated with chemical emissions and chemicals in products. However, the systematic application of ML-based approaches to fill chemical data gaps is still limited, and their potential for addressing a wide range of chemicals is unknown. We prioritized chemical-related parameters for chemical toxicity characterization to inform ML model development based on two criteria: (1) each parameter's relevance to robustly characterize chemical toxicity described by the uncertainty in characterization results attributable to each parameter and (2) the potential for ML-based approaches to predict parameter values for a wide range of chemicals described by the availability of chemicals with measured parameter data.

Modelling the fate of micropollutants in integrated urban wastewater systems: Extending the applicability to pharmaceuticals.

Pharmaceutical active compounds (PhACs) are a category of micropollutants frequently detected across integrated urban wastewater systems. Existing modelling tools supporting the evaluation of micropollutant fate in such complex systems, such as the IUWS_MP model library (which acronym IUWS stands for Integrated Urban Wastewater System), do not consider fate processes and fractions that are typical for PhACs. This limitation was overcome by extending the existing IUWS_MP model library with new fractions (conjugated metabolites, sequestrated fraction) and processes (consumption-excretion, deconjugation).

Modelling micropollutant fate in sewer systems - A new systematic approach to support conceptual model construction based on in-sewer hydraulic retention time.

Conceptual sewer models are useful tools to assess the fate of micropollutants (MPs) in integrated wastewater systems. However, the definition of their model structure is highly subjective, and obtaining a realistic simulation of the in-sewer hydraulic retention time (HRT) is a major challenge without detailed hydrodynamic information or with limited measurements from the sewer network. This study presents an objective approach for defining the structure of conceptual sewer models in view of modelling MP fate in large urban catchments.