The ZZS structural similarity model is an online tool designed to predict whether a chemical is structurally similar to a ZZS (opens in a new tab). Structural similarity could be an indication of similar toxicity profiles. Therefore, this model could be used for screening purposes.
The model was initially based on the methodology as analyzed and evaluated by Wassenaar et al. (2019) (opens in a new tab) (with slight variances to facilitate implementation), and was updated based on suggestions made by Wassenaar et al. (2021) (opens in a new tab). The implemented models are published and described in the peer-reviewed literature (Wassenaar et al. (2022) (opens in a new tab)).
Details on the implementation of the methodology, the required input and the interpretation of the output can be found on the ZZS-Similarity tool page (opens in a new tab).
A SMILES-code or a CAS-number of a chemical structure needs to be provided.
Structural similar ZZS are shown for the input structure. The results are categorized into similarity to ZZS with CM, R, PBT/vPvB and ED properties according to REACH, CLP or POP-regulations In addition, a category of substances with other ZZS properties is included. This includes substances that are identified as ZZS based on other hazard properties (like sensitizing properties), or are derived from other sources than REACH, CLP or POP-regulations. The most similar substance per category is shown on top. Generally, the three most comparable ZZS are shown per category. ZZS that are considered to be structurally similar to the input structure according to the computer model are shown in 'orange'. Furthermore, a score is provided that indicates the model’s confidence in the structural similarity, with a confidence score equal to or above 50% when the model considers the structures to be structurally similar.
It should be noted that the absence of structural similarity to a ZZS does not per definition mean no concerns. Vice versa, similarity does not per definition mean that a substance exerts a specific effect, it is a trigger for further inspection and analysis.