ZZS similarity tool

The model was initially based on the methodology as analyzed and evaluated by Wassenaar et al. (2019) (with slight variances to facilitate implementation), and was updated based on suggestions made by Wassenaar et al. (2021). The implemented models are published and described in the peer-reviewed literature (Wassenaar et al. (2022)).

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.

Input

A SMILES-code or a CAS-number of a chemical structure needs to be provided.

Output

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.

Proclaimer

The results of the ZZS Similarity Tool provide a prediction of potential ZZS-properties. Note that structural similarity gives an indication of comparable toxicity profiles. Absence of structural similarity to a ZZS does not necessarily mean that there is no ZZS-concern. Conversely, similarity to a ZZS does not necessarily mean that a substance is ZZS. It is a trigger to further evaluate a substance, for which expert judgement is needed. New knowledge or insights can lead to changes and updates of the tool. Changes to a new version will be published on this website.

Abbreviations

SMILES

Simplified Molecular Input Line Entry System

ZZS

Dutch Substance of Very High Concern (in Dutch: Zeer Zorgwekkende Stoffen)

CM

Carcinogenic, Mutagenic

R

Reprotoxic

PBT/vPvB

Persistent, Bioaccumulative and Toxic / very Persistent and very Bioaccumulative

ED

Endocrine disruptor

PMT

Persistent, Mobile and Toxic

Resp. Sens.

Respiratory sensitizer