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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 239-044-2 | CAS number: 14970-87-7
- 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
Endpoint summary
Administrative data
Link to relevant study record(s)
- Endpoint:
- basic toxicokinetics, other
- Remarks:
- G.I. human passive absorption
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Objective of study:
- absorption
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- Model to predict either high or low fraction absorbed for an orally administered, passively transported substance on the basis of a new absorption parameter. The model includes only two inputs: the octanol-water partition coefficient (Kow) and the dimensionless oversaturation number (OLumen). The latter is the ratio of the concentration of drug delivered to the gastro-intestinal (GI) fluid to the solubility of the compound in that environment.
- Specific details on test material used for the study:
- SMILES (used for QSAR prediction): C(S)COCCOCCS
- Species:
- other: Human
- Route of administration:
- oral: unspecified
- Type:
- absorption
- Results:
- Absorption from gastrointestinal tract for 1 mg dose: 50%
- Endpoint:
- dermal absorption, other
- Remarks:
- QSAR
- 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
- Guideline:
- other: REACH Guidance on QSARs R.6
- Principles of method if other than guideline:
- IH SkinPerm (v2.04) is a mathematical tool for estimating dermal absorption. The rate of mass build-up (or loss) on the skin comes from the deposition rate onto the skin minus the absorption rate into the Stratum Corneum (SC) and the amount evaporating from the skin to the air.
- Species:
- other: human
- Type of coverage:
- open
- Vehicle:
- unchanged (no vehicle)
- Details on study design:
- DATA INPUT
Molecular weight: 182.30 g/mol
Temperature: 20 °C
Vapour Pressure: 0.39 Pa
Water solubility: 11400 mg/L
Log Kow: 0.66
Density: 1113 mg/cm3
Melting point: -110°C
SCENARIO PARAMETERS
- Instantaneous deposition
Deposition dose*: 1000 mg
Affected skin area**: 1000 cm²
Maximum skin adherence***: 2 mg/cm²
Thickness of stagnant air****: 1 cm
Weight fraction: 1
Timing parameters
. Start deposition: 0 hr
. End time observation: 8 hr
Report parameters
. Calculation (intervals/hr): 10000
. Report (intervals/hr): 100
- Deposition over time
Affected skin area**: 1000 cm²
Maximum skin adherence***: 1 mg/cm²
Dermal deposition rate: 2 mg/cm²/hr
Thickness of stagnant air****: 1 cm
Weight fraction: 1
Timing parameters
. Start deposition: 0 hr
. Duration of deposition: 8hr
. End time observation*: 8 hr
Report parameters
. Calculation (intervals/hr): 10000
. Report (intervals/hr): 100
*Default value defined according to the internal validation study
**Estimated skin surface of two hands of an adult.
***The skin adherence field is greyed out and a default of -1 is indicated if the substance is a liquid at 25°C. Smart logic is built into IH SkinPerm; the program recognizes whether a substance is a solid or liquid at standard temperature (25°C) based on the physicochemical properties. For substances
that are solids at 25°C a maximum adherence value up to 2 mg/cm² is allowed based on studies of soil-on-skin adherence. If the deposition rate results in an increase above the input figure (0.2-2 mg/cm²), it is assumed that the surplus disappears just by removal from the skin.
*** 3 cm if clothing involved, 1 cm if bare skin involved - Time point:
- 8 h
- Dose:
- 1000 mg
- Parameter:
- percentage
- Absorption:
- 8.74 %
- Remarks on result:
- other: Instantaneous deposition
- Time point:
- 8 h
- Dose:
- 1 mg/cm²/h
- Parameter:
- percentage
- Absorption:
- 1.09 %
- Remarks on result:
- other: Deposition over time for 8 hr
- Conclusions:
- The dermal absorption of DMDO is estimated to be low (<= 10%).
- Executive summary:
The dermal absorption of DMDO leads to the following results, obtained using the SkinPerm v2.04 model according to the input data:
Instantaneous deposition
Deposition over time
End time observation 8 hr
Total deposition (mg) or deposition rate (mg/cm²/hr)
1000
1
Fraction absorbed (%)
8.74
1.09
Amount absorbed (mg)
87.4
Lag time stratum corneum (min)
57.6
Max. derm. abs. (mg/cm²/h)
0.00547
Referenceopen allclose all
Description of key information
The data available on dimercapto-1,8-dioxa-3,6-octane (DMDO) and the estimations from its physico-chemical properties indicate significant a absorption by oral and inhalation routes of exposure with a low rate of dermal absorption, widespread distribution and no bioaccumulation potential.
The absorption/excretion, toxicokinetics, metabolism and distribution data of DMDO were evaluated from the available toxicological data and the physicochemical properties as suggested by the REACH Guidance Chapter R.7c:
Molecular weight: 182
Water solubility: 11400 mg/L @ 20°C
Partition coefficient log Kow = 1.6
Vapor pressure : 0.39 Pa @ 20°C
ABSORPTION
Oral
Generally, oral absorption is favored for molecular weights below 500 g/mol. This characteristic combined with the moderate lipophilic log Pow value and water solubility allow dissolution of DMDO in the gastro-intestinal fluids and contact with the mucosal surface.
In an acute oral toxicity study performed on rats, DMDO lead to a LD50 between 50 and 300 mg/kg bw. Furthermore, repeated administration of DMDO in a subacute toxicity study and a reproduction/developmental toxicity screening study indicate that the compound, and/or its metabolites, were bioavailable.
Using a model to predict either high or low fraction absorbed for an orally administered, passively transported substance, the rates of absorption of DMDO were 50% for both a dose of 1 and 1000 mg (Danish QSAR database).
Inhalation
Based on the vapor pressure of approximately 0.39 Pa, DMDO vapors might not become available for inhalation to a significant extend. Nevertheless, If the substance would reach the lungs, absorption directly across the respiratory tract epithelium by passive diffusion is likely to occur due to its log Pow value and water solubility.
Dermal
Based on physico–chemical properties, DMDO is expected to penetrate skin as the logPow value and water solubility favor dermal penetration. It is general accepted that if a compound’s water solubility falls between 100-10000 mg/L, absorption can be anticipated to be moderate to high. Moreover, for substances with a logPow between 1 and 4, both penetration into stratum corneum and partition into the epidermis are likely to occur. However, these are not further supported by the results achieved from an acute dermal toxicity study performed on rats. During this study, no test item related mortality and clinical sign were observed. The LD0 was above 2000 mg/kg bw. Moreover, DMDO did not cause skin irritation and sensitization, which in turn may favor direct absorption into the systemic circulation.
The dermal absorption of DMDO was estimated with IH SkinPerm v2.04 model (AIHA, 2018). Compared to in vitro data from OECD 428 studies, IH skinPerm allowed the estimation of the dermal absorption rate with a good confidence and a low frequency of underestimation for liquids (Arkema’s internal validation study, 2018). According to the data input, IH SkinPerm v2.04 model leads to the following results:
|
Instantaneous deposition End time observation 8 hr |
Deposition over time End time observation 8 hr |
Total deposition (mg) or deposition rate (mg/cm²/hr) |
1000 |
1 |
Fraction absorbed (%) |
8.74 |
1.09 |
Amount absorbed (mg) |
87.4 |
|
Lag time stratum corneum (min) |
57.6 |
|
Max. derm. abs. (mg/cm²/h) |
0.00547 |
Therefore, according to the REACH Guidance, default values of 50, 10 and 100% will be assumed of the oral, dermal and inhalation absorption of DMDO.
DISTRIBUTION and METABOLISM
According to the REACH Guidance, as a small molecule a wide distribution of DMDO is expected. This assumption is confirmed by the changes in spleen shown in the repeated dose toxicity studies in rats following oral application.
ELIMINATION
According to the REACH Guidance, the n-Octanol/water partition coefficient is not suggestive of accumulation of unchanged DMDO in fatty tissues subsequent to absorption. Therefore, no potential for bioaccumulation is to be expected for DMDO.
Key value for chemical safety assessment
- Bioaccumulation potential:
- no bioaccumulation potential
- Absorption rate - oral (%):
- 50
- Absorption rate - dermal (%):
- 10
- Absorption rate - inhalation (%):
- 100
Additional information
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.