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In silico endocrine disruption potential screening


There is a need for new approach methodologies (NAMs) to identify potential endocrine disrupting chemicals involved in key events of endocrine pathways including binding to receptor proteins. In 2018 a guidance describing how to perform hazard identification for endocrine-disrupting properties by following the scientific criteria which are 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. An in silico screening workflow which follows this guidance is described in this study.

It employs 113 freely available and commercial models covering 27 receptors: 74 (Q)SARs, 17 rule-based profilers, 16 models of receptor interactions and 6 ToxCast pathway models. It addresses EATS (Estrogen, Androgen, Thyroid, Steroidogenesis) and “other” modalities as well as the Mode of Action agonist, antagonist or binding.


A new video was recently recorded on the approach and is available here:

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