ZZS-similarity tool Risico's van Stoffen

ZZS similarity tool

The ZZS structural similarity model is an online tool designed to predict whether a chemical is structurally similar to a ZZS. Structural similarity could be an indication of similar toxicity profiles. Therefore, this model could be used for screening purposes.

Model description

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
ZZS-similarity tool | Risico's van Stoffen
Enter the substances' SMILES or CAS number to find structurally similar ZZS substances. Explanation
Enter multiple CAS numbers separated by a space, a comma, a vertical line (|) or a new line. Explanation

Substances similar to the input substance

Input substance

CAS number
93776-15-9
Consistent SMILES
O=C(O)CC[N+](C)(C)CCCNCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
Molecular structure
Molecular structure corresponding to the consistent SMILES.

Molecular structure of your input substance

Molecular structure corresponding to the consistent SMILES.

Molecular structure corresponding to the selected reference substance.

Error message

Failed to retrieve an image of the molecular structure.

Molecular structure corresponding to the selected reference substance.

Similarity to CM substances

Substance CAS number(s) EC number(s) SMILES Similar Confidence in structural similarity Details Molecular structure Possible toxicity
(2-chloroethyl)(3-hydroxypropyl)ammonium chloride 40722-80-3 429-740-6 OCCCNCCCl No 21 % C M
2,3-epoxypropyltrimethylammonium chloride 3033-77-0 221-221-0 O1CC1C[N+](C)(C)C No 18 % C
sodium N-(hydroxymethyl)glycinate 70161-44-3 274-357-8 O=C(O)CNCO No 17 % C

Similarity to R substances

Substance CAS number(s) EC number(s) SMILES Similar Confidence in structural similarity Details Molecular structure
Representing ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs. 97925-95-6 308-208-6 OCCN(CCO)CCCCCCCCCCCCC No 22 %
Representing ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs. 97925-95-6 308-208-6 OCCN(CCO)CC(C)CCCCCCCCCC No 22 %
Representing ethanol, 2,2'-iminobis-, N-(C13-15-branched and linear alkyl) derivs. 97925-95-6 308-208-6 OCCN(CCO)CCCCCCCCCCCCCCC No 22 %

Similarity to PBT/vPvB substances

Substance CAS number(s) EC number(s) SMILES Similar Confidence in structural similarity Details Molecular structure Possible toxicity
N-ethylperfluorooctanesulfonamidoacetic acid 2991-50-6 221-061-1 O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F No 25 % >PBT vPvB
N-ethylheptadecafluoro-N-(2-hydroxyethyl)octanesulphonamide 1691-99-2 216-887-4 O=S(=O)(N(CC)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F No 24 % >PBT vPvB
heptadecafluoro-N-(2-hydroxyethyl)-N-methyloctanesulphonamide 24448-09-7 246-262-1 O=S(=O)(N(C)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F No 19 % >PBT vPvB

Similarity to ED substances

Substance CAS number(s) EC number(s) SMILES Similar Confidence in structural similarity Details Molecular structure
bis(2-ethylhexyl) phthalate 117-81-7 204-211-0 O=C(OCC(CC)CCCC)c1ccccc1(C(=O)OCC(CC)CCCC) No 6 %
Representing nonylphenolethoxylate with 1-2 ethoxymonomers (NPEO1+2) OCCOCCOc1ccc(cc1)CCCCCCCCC No 6 % View
Representing nonylphenolethoxylate with 3-8 ethoxymonomers (NPEO3-8) OCCOCCOCCOc1ccc(cc1)CCCCCCCCC No 5 % View

Similarity to substances with Other ZZS properties

Substance CAS number(s) EC number(s) SMILES Similar Confidence in structural similarity Details Molecular structure Possible toxicity
1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-methylbutane-1-sulphonamide 34454-97-2 252-043-1 O=S(=O)(N(C)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F No 2 % ZZS - PMT
3,3'-(ureylenedimethylene)bis(3,5,5-trimethylcyclohexyl) diisocyanate 55525-54-7 259-695-6 O=C=NC2CC(C)(C)CC(C)(CN=C(O)NCC1(C)(CC(N=C=O)CC(C)(C)C1))C2 No 1 % ZZS - PBT
pentasodium pentetate 140-01-2 205-391-3 O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O No 1 % ZZS - R