For local use, the OPERA application can be downloaded from the NIEHS GitHub repository. OPERA predictions of toxicity and physicochemical properties are available through the Integrated Chemical Environment (ICE) and the EPA CompTox Chemicals Dashboard. Recent updates to OPERA were discussed in a poster (Mansouri et al.) presented at the 2022 annual meeting of the Society of Toxicology. Ecotoxicity parameters such as fish bioconcentration factor, soil adsorption coefficient, and biodegradability.Parameters for inputs into pharmacokinetic models, such as hepatic clearance, plasma fraction unbound, and intestinal cell permeability.Physicochemical parameters such as octanol-water partition coefficient (logP), water solubility, and melting point. Other endpoints predicted by OPERA models include: Physicochemical properties such as acid dissociation constant (pKa) and octanol-water dissociation coefficient (logD) ( Mansouri et al.Acute oral systemic toxicity from the Collaborative Acute Toxicity Modeling Suite (CATMoS) ( Mansouri et al.Androgenic activity from the Collaborative Modeling Project for Androgen Receptor Activity (CoMPARA) ( Mansouri et al.Estrogenic activity from the Collaborative Estrogen Receptor Activity Prediction Project (CERAPP) ( Mansouri et al.Additions to OPERA include predictions for: OPERA is an ongoing collaboration between NICEATM and EPA. All OPERA models were built on curated data and QSAR-ready chemical structures standardized using an open-source workflow ( Mansouri et al. OPERA is a free and open-source/open-data suite of QSAR models providing predictions for physicochemical properties, environmental fate parameters, and toxicity endpoints. 2018) was created to provide robust QSAR/QSPR models for chemical properties of environmental interest that can be used for regulatory purposes. The Open (Quantitative) Structure-activity/property Relationship App (OPERA) ( Mansouri et al. However, the performance of QSAR models highly depends on the quality of the data and modeling methodologies used. Quantitative structure–activity/property relationship (QSAR/QSPR) models provide predictions of chemical activity that can augment non-animal approaches for predicting toxicity.
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