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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 217-691-1 | CAS number: 1931-62-0
- 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:
- 2018-04-11
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction is used on a weight of evidence basis to support the results from an experimental study.
- Qualifier:
- according to guideline
- Guideline:
- other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- QSAR prediction using VEGA LogP model (MLogP) 1.0.0 and LogP model (ALogP) 1.0.0.
- GLP compliance:
- no
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- SMILES: CC(C)(C)OOC(=O)C=CC(O)=O
- Type:
- log Pow
- Partition coefficient:
- 1.05
- Temp.:
- 20 °C
- Remarks on result:
- other: LogP model (MLogP) 1.0.0
- Type:
- log Pow
- Partition coefficient:
- 1.59
- Temp.:
- 20 °C
- Remarks on result:
- other: LogP model (ALogP) 1.0.0
- Details on results:
- LogP model (MLogP) 1.0.0: Reliability 2/3
Result is considered to be in the applicability domain of the model. One compound (SMILES: O=C(OC)C=CC(=O)OC) with a similarity value of 0.806 is included in the training set. For this substance the experimental log P value (0.48) is in good accordance with the predicted log P value (0.338).
LogP model (ALogP) 1.0.0: Reliability 1/3
Result is outside the applicability domain of the model. However, the model result (1.59) is considered to support the prediction from LogP model (MLogP) 1.0.0, because for the compound (SMILES: O=C(OC)C=CC(=O)OC) with similarity value 0.806, the experimental log P value (0.48) is in very good accordance with the predicted log P value (0.49). - Conclusions:
- The estimated log Pow for OO-tert-butyl monoperoxymaleate is 1.05 using MLogP (1.0.0) model and 1.59 using ALogP (1.0.0) model.
- Executive summary:
The estimated log Pow for OO-tert-butyl monoperoxymaleate is 1.05 using MLogP (1.0.0) model and 1.59 using ALogP (1.0.0) model.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 2014-01-10
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study without detailed documentation
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- yes
- Remarks:
- Test and reference substances were dissolved in methanol.
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.9
- Temp.:
- 30 °C
- Remarks on result:
- other: pH not reported in study.
- Type:
- log Pow
- Partition coefficient:
- 4.1
- Temp.:
- 30 °C
- Remarks on result:
- other: pH not reported in study.
- Conclusions:
- The log Pow of the test item was determined according to OECD guideline 117 (HPLC method). Two peaks could be assigned to the test item with corresponding log Pow values of 0.9 and 4.1, respectively.
- Executive summary:
The log Pow of the test item was determined according to OECD guideline 117 using a modified HPLC method, at which test and reference substances were dissolved in methanol. Two peaks could be assigned to the test item and remaining peaks to solvents. The average measured log Pow value of the test item for Peak 1 was 0.9 and the one for Peak 2 was 4.1.
Referenceopen allclose all
The average measured log Pow value for the test item was calculated with the retention time from two injections using the calibration plot log k versus log Pow of the selected reference substances.Two peaks were assigned to the test item and the remaining peaks to solvents. The measured log Pow values (average) of the two peak responses for the test item are summarized in Table 1.
Table 1: Measured log Pow values and retention times of the two peaks for the test item
|
Retention time |
log Pow |
Pow |
Peak 1 |
2.1 min |
0.9 |
8.4E+00 |
Peak 2 |
9.8 min |
4.1 |
1.2E+04 |
Description of key information
The log Kow of the test item OO-tert-butyl monoperoxymaleate (in phlegmatizer dibutyl maleate) was investigated in an experimental study according to OECD test guideline 117 using the HPLC method (Vos, 2014). Two log Kow values of 0.9 and 4.1 were assigned to the test item.
In order to decide which of the two log Kow values should be assigned to the peroxide itself, QSAR calculations for OO-tert-butyl monoperoxymaleate were conducted with two different models. The resulting log Kow values of 1.05 and 1.59, respectively, clearly indicate that the peak in the experimental study with a retention time of 2.1 min. (log Kow = 0.9) can be assigned to the peroxide itself. Therefore, the log Kow of 0.9 is carried forward as key value for the chemical safety assessment.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.9
- at the temperature of:
- 30 °C
Additional information
The QSAR estimated log Kow values for OO-tert-butyl monoperoxymaleate are 1.05 and 1.59 using the MLogP (1.0.0) model and the ALogP (1.0.0) model, respectively.
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.