QSAR Screening for Interactions with Endocrine System Receptors
Endocrine-disrupting chemicals are suspected to cause adverse effects in the endocrine system by interfering with the synthesis, transport, degradation, or action of endogenous ligands.
In 2018 a guidance describing how to perform hazard identification for endocrine-disrupting properties following the scientific criteria outlined in EU 2017/2100 and EU 2018/605 for biocidal products and plant protection products, respectively, was published by ECHA and EFSA. In this guidance computational approaches are proposed as line of evidence for endocrine activity assessment.
ToxNavigation provides an in silico screening endocrine disruption potential linked to the endocrine system using both commercial and freely available tools. We utilise 100+ models for small batches and 38 models for large batches.
All the models are applied and the results are combined. If the substance is included in the training set of a model, we use both the predictions and the experimental data. The results of the QSAR are rated according to the sensitivity of the model and the reliability of the prediction to consider both the uncertainty of the model itself and the uncertainty of the prediction.
The results of the profilers are primarily used to confirm the results of the QSAR as these approaches are known to give high rate of false positives.
If the final result is uncertain, a read-across can be applied.
The process follows a defined protocol followed by an expert review and report.
Full library screeing
ToxNavigation has designed a series of KNIME workflows to semi-automate the screening process using 38 different models. This has allowed the practical processing of large libraries of ingredients. The largest batch we have currently processed exceeds 3,000 compounds. As this is considerable amount of data to analyse, we can export the data and train you on the use of a free-to-use data visualisation package, Data Warrior.
Complex mixtures / UVCBs
Similar to the library screening, the components of a complex mixture can be assessed using the same process.
Please contact us using the form below for more information.
The scientists at ToxNavigation have more than 25 years of experience in in silico modelling to predict the effects of chemicals on humans and in the environment and can generate reliable safety data in silico by combining results from (Q)SAR models, chemical categories, grouping and read-across.
