Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 947-988-8 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Genetic toxicity: in vitro
Administrative data
- Endpoint:
- in vitro gene mutation study in bacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: Leadscope Model Applier, version 2.2.
2. MODEL: Leadscope QSAR Genetic Toxicity - Salmonella, v3
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Structural formula: C4H10S3
Structural codes:
a. SMILES:SCCSCCS
b. InChI: InChI=1S/C4H10S3/c5-1-3-7-4-2-6/h5-6H,1-4H2
c. Other structural representation: mol file used and included in the test material information.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Mutagenicity - microbial in vitro Salmonella
- Unambiguous algorithm: The predictive algorithm is based on a Partial Logistic Regression (PLS), which uses structural features and eight calculated properties (i.e., MW, LogP, polar surface area, H bond acceptors, H bond donors, no. rotational bonds and Lipinski score (rule violation)) as molecular descriptors.
- Defined domain of applicability: Leadscope uses two parameters to guide the applicability of model domain: 1) having at least one structural feature defined in the model in addition to all the property descriptors; 2) having at least one chemical in a training neighbourhood with at least 30% global similarity to the test structure.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Please see attached QMRF.
- Mechanistic interpretation: not applicable.
5. APPLICABILITY DOMAIN
The target DMDS is included in the applicability domain, since 1 structural feature was found and 9 training compounds were identified in the model training set being structurally similar to the test compound
- Descriptor domain: property descriptors for the target compound have values inside the descriptor range of the compounds of the training set.
- Structural fragment domain: 1 model structural features were identified in the target (majority of negative features, i.e. features mainly represented in negative training compounds).
- Similarity with analogues in the training set: For the target DMDS, 9 analogues with a similarity >30% were identified in the training set. Despite the limited similarity (<50%), it is worth noting that both of the two most similar analogues hold the –SH group as in the target DMDS, along with negative experimental results..
Please see attached QPRF for structural analogues and further details.
6. ADEQUACY OF THE RESULT
The target DMDS was predicted negative for Salmonella in vitro mutagenicity (Ames test) and the prediction was assessed as moderately reliable. This QSAR prediction indicates that the target DMDS does not have the potential to induce gene mutation and could be used to assess the mutagenic potential of the substance (e.g., to support the conclusion of no classification for mutagenicity).
The Salmonella in vitro mutagenicity QSAR prediction was assessed as adequate for regulatory purposes
Data source
Reference
- Reference Type:
- other: Software
- Title:
- Unnamed
- Year:
- 2 013
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6 (2008)
- Principles of method if other than guideline:
- - Software tool used including version: Leadscope Model Applier, version 2.2
- Model used:Leadscope QSAR Genetic Toxicity - Salmonella v3
- Model description: see fields 'Justification for type of information' and 'Attached justification'
- Justification of QSAR prediction: see fields 'Justification for type of information' and 'Attached justification' - Type of assay:
- bacterial reverse mutation assay
Test material
- Reference substance name:
- 2,2'-thiodiethanethiol
- EC Number:
- 222-671-0
- EC Name:
- 2,2'-thiodiethanethiol
- Cas Number:
- 3570-55-6
- Molecular formula:
- C4H10S3
- IUPAC Name:
- 2,2'-sulfanediyldiethanethiol
- Test material form:
- liquid
Constituent 1
- Specific details on test material used for the study:
- SMILES: SCCSCCS
InChI: InChI=1S/C4H10S3/c5-1-3-7-4-2-6/h5-6H,1-4H2
Results and discussion
Test results
- Key result
- Species / strain:
- other: S. typhimurium
- Genotoxicity:
- negative
- Additional information on results:
- Limited uncertainty was associated with the negative prediction generated for the target DMDS due to the following considerations:
- low predicted probability (positive prediction probability equal to 0.20);
- 1 negative model feature was found in DMDS;
- the most similar training set analogues (despite the limited similarity index) contained the –SH group of the target DMDS and were experimentally negative.
Overall, the negative Salmonella in vitro mutagenicity QSAR prediction was assessed as moderately reliable. - Remarks on result:
- no mutagenic potential (based on QSAR/QSPR prediction)
Applicant's summary and conclusion
- Conclusions:
- The target DMDS was predicted negative for Salmonella in vitro mutagenicity (Ames test) and the prediction was assessed as moderately reliable.
- Executive summary:
This study was designed to generate in silico (non-testing) genotoxicity data as Salmonella in vitro mutagenicity for 2,2′-Thiodiethanethiol (DMDS). A reliability score of 2 was assigned, since results were derived from a valid QSAR model with adequate and reliable documentation/justification.
The Leadscope QSAR Genetic Toxicity - Salmonella v3 model, implemented in Leadscope Model Applier (version 2.2), was employed. This QSAR model estimates the probability that a compound will result positive in the Ames test. Leadscope results include a mutagenicity prediction (positive, negative or not in domain), a positive prediction probability and two parameters which assess model applicability domain, i.e. Model Features Count and 30% Similarity Training Neighbours Count.
Leadscope predicted the target as negative for Salmonella in vitro mutagenicity, based on a positive prediction probability of 0.20. The target compound was included in the applicability domain of the model since 1 model features and 9 analogues with a similarity >30% were identified in the training set. Despite the limited similarity (<50%), it is worth noting that both of the two most similar analogues hold the –SH group as in the target DMDS, along with negative experimental results.
The prediction was assessed as moderately reliable, and adequate for regulatory purposes.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.