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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Reaction mass of sulfonium, dodecylethyl[1-(2-methoxy-2-oxoethyl)-3-oxo-3-(pentyloxy)propyl]-, tetrafluoroborate(1-)(1:1) and sulfonium, dodecylethyl[3-methoxy-1-(2-methoxy-2-oxoethyl)-3-oxopropyl]-, tetrafluoroborate(1-)(1:1) and sulfonium, dodecylethyl[3-oxo-1-[2-oxo-2-(pentyloxy)ethyl]-3-(pentyloxy)propyl]-, tetrafluoroborate(1-)(1:1)
EC number: 943-993-4 | 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-05-21 to 2018-05-22
- 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:
- QMRF and QPRF attached
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment: Chapter R.6: QSARs and grouping of chemicals
- Deviations:
- no
- GLP compliance:
- no
- Remarks:
- QSAR model
- Type of method:
- other: calculation method (fragments) KOWWIN v1.68 as implemented through EPI Suite v4.11
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- For hydrolysis product of MTDID 47403:
Dodecyl ethyl sulfide
CAS# N/A
SMILES : S(CCCCCCCCCCCC)CC - Key result
- Type:
- log Pow
- Partition coefficient:
- 6.81
- Remarks on result:
- other: Temperature and pH not in model output
- Conclusions:
- Dodecyl ethyl sulfide is a hydrolysis product of MTDID 47403. Dodecyl ethyl sulfide has an estimated log Kow of 6.81 using KOWWIN v1.68 as implemented through EPISuite v4.11.
- Executive summary:
Dodecyl ethyl sulfide is identified as one of the hydrolysis products of MTDID 47403. The logarithm of the partition coefficient n-octanol/water (log Kow) of dodecyl ethyl sulfide was estimated to be 6.81 using the KOWWIN v1.68 QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of partition coefficient. The structure of dodecyl ethyl sulfide is within the parametric domain of the model (molecular weight, maximum number of structural fragments per structure, predicted log Kow). The use of this QSAR to predict log Kow for this substance was determined to be applicable and reliable based on representation of analogous substances within the training set and performance statistics (a correlation coefficient (r^2) of 0.976, a standard deviation of 0.312 and an absolute mean error of 0.192) derived from a comparison of experimental and estimated log Kow values for ten representative analogous substances.
This study is classified as an acceptable QSAR and satisfies the requirements for partition coefficient study. It is pertinent to the fate of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2018-06-04 to 2018-06-06
- 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:
- QMRF and QPRF attached
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment: Chapter R.6: QSARs and grouping of chemicals
- Deviations:
- no
- GLP compliance:
- no
- Remarks:
- QSAR model
- Type of method:
- calculation method (fragments)
- Remarks:
- KOWWIN v1.68 as implemented through EPI Suite v4.11
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- For hydrolysis product of MTDID 47403:
1) dimetyl glutaconate: CAS# 5164-76-1, SMILE: O=C(C/C=C/C(=O)OC)OC
2) methyl pentyl glutaconate: CAS# N/A. SMILE: O=C(C/C=C/C(=O)OC)OCCCCC
3) dipentyl glutaconate: CAS# N/A, SMILES: O=C(C/C=C/C(=O)OCCCCC)OCCCCC - Key result
- Type:
- log Pow
- Partition coefficient:
- 0.68
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: For Dimethyl glutaconate, pH assume to be 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.65
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: For Methyl pentyl glutaconate, pH assume to be 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.61
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: For dipentyl glutaconate, pH assume to be 7
- Conclusions:
- Dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate are hydrolysis products of MTDID 47403. The estimated log Kow values are 0.68, 2.65 and 4.61 for dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate, respectively, using KOWWIN v1.68 as implemented through EPISuite v4.11.
- Executive summary:
Dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate are identified hydrolysis products of MTDID 47403.
The logarithm of the partition coefficients n-octanol/water (log Kow) of dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate were estimated to be 0.68, 2.65 and 4.61, respectively, using the KOWWIN v1.68 QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of partition coefficient. The structures of these glutaconate esters are within the parametric domain of the model (molecular weight, maximum number of structural fragments per structure, predicted log Kow). The use of this QSAR to predict log Kow for these substances was determined to be applicable and reliable based on representation of analogous substances within the training set and performance statistics (a correlation coefficient (r^2) of 0.977, a standard deviation of 0.363 and an absolute mean error of 0.281) derived from a comparison of experimental and estimated log Kow values for 18 representative analogous substances.
This study is classified as an acceptable QSAR and satisfies the requirements for partition coefficient study. It is pertinent to the fate of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- the study does not need to be conducted because the substance decomposes
- Reason / purpose for cross-reference:
- data waiving: supporting information
Referenceopen allclose all
Description of key information
Experimental measurement of partition coefficient of MTDID 47403 is not technically feasible due to its dissociation in water and rapid hydrolysis. Information on log (partition coefficent) for the hydrolysis products is provided below:
tetrafluoroborate: not relevant (inorganic)
dodecyl ethyl sulfide: 6.81 (modeled)
dimethyl glutaconate: 0.68 (modeled)
methyl pentyl glutaconate: 2.65 (modeled)
dipentyl glutaconate: 4.61 (modeled)
Key value for chemical safety assessment
Additional information
MTDID 47403 dissociates in water and is subject to hydrolysis with half-lives ≤151 min, ≤14 min, and ≤4 min at 25 °C and, respectively, pH 4, 7, and 9. For this reason, information on partition coefficient is relevant for the hydrolysis products, and is provided. The identified products are dodecyl ethyl sulfide, dimethyl glutaconate, methyl pentyl glutaconate, dipentyl glutaconate, and HBF4. HBF4 is an inorganic compound and the partition coefficient property does not apply. The log Kow values of the organic degradation products were estimated using the KOWWIN v1.68 QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of partition coefficient. The use of this QSAR to predict log Kow for these compounds was determined to be applicable and reliable based on representation of analogous substances within the training set and performance statistics derived from a comparison of experimental and estimated log Kow values for representative analogous substances. These studes are classified as acceptable QSARs and satisfy the requirements for partition coefficient study and are supporting studies. They are pertinent to the fate of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.
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.