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EC number: 270-291-9 | CAS number: 68424-31-7
- 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
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- 3 substances are available for read across
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- see the attached justification in section 13
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Key result
- Type:
- log Koc
- Value:
- 6.25 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Remarks:
- 3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
- Key result
- Type:
- Koc
- Value:
- 1 778 279 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Remarks:
- 3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
- Key result
- Type:
- log Koc
- Value:
- 4.52 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log Kow
- Remarks:
- 3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
- Key result
- Type:
- Koc
- Value:
- 33 113 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log Kow
- Remarks:
- 3-(pentanoyloxy)-2,2-bis[(pentanoyloxy)methyl]propyl valerate (CAS 15834-04-5)
- Key result
- Type:
- log Koc
- Value:
- 9.95 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log Kow
- Remarks:
- 3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
- Key result
- Type:
- Koc
- Value:
- 8 912 509 381 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log Kow
- Remarks:
- 3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
- Key result
- Type:
- log Koc
- Value:
- 11.47 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Remarks:
- 3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
- Key result
- Type:
- Koc
- Value:
- 295 120 922 700 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Remarks:
- 3-(decanoyloxy)-2,2-bis[(decanoyloxy)methyl]propyl decanoate (CAS 13784-61-7)
- Key result
- Type:
- log Koc
- Value:
- 4 - 7
- Temp.:
- 25 °C
- Remarks on result:
- other: mixture of pentaerythritol and dipentaerythritol esters with decanoic acid, heptanoic acid, octanoic acid and valeric acid
- Validity criteria fulfilled:
- not applicable
- Remarks:
- read across
- Conclusions:
- The substance, CAS 68424-31-7 ; EC 270-291-9, is analogous to the substances to be read across to, in terms of basic form, and the degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of adsorption/desorption Based on the available information to read across to, the substance is not expected to have a log koc between 4.52 – 11.47.
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids, however the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 8.12; log Kow of the component: 16.56). The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Key result
- Type:
- log Koc
- Value:
- 9.95 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log Kow
- Key result
- Type:
- Koc
- Value:
- 8 912 509 381 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log Kow
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids, however the component is outside of the domain of the training set (log Kow of the training set: -2.11 - 9.10; log Kow of the component: 16.56). The definite values may not be fully reliable, but indicate a high adsorption potential, which can be taken into account for further assessments. Therefore, it can be assumed that the adsorption potential of the substance is high.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Key result
- Type:
- log Koc
- Value:
- 11.47 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Key result
- Type:
- Koc
- Value:
- 295 120 922 700 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Type:
- log Koc
- Value:
- 4.52
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log Kow
- Type:
- Koc
- Value:
- 33 113
- Temp.:
- 25 °C
- Remarks on result:
- other: based on log Kow
- Endpoint:
- adsorption / desorption
- Remarks:
- adsorption
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated QSAR model. Calculation for main component of Pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids.
- Justification for type of information:
- QSAR prediction
- Principles of method if other than guideline:
- Calculation based on KOCWIN v2.00, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Media:
- soil
- Key result
- Type:
- log Koc
- Value:
- 6.25 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Key result
- Type:
- Koc
- Value:
- 1 778 279 dimensionless
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2008-08-28 to 2008-12-04
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- GLP - Guideline study, tested with the source substance Ester reaction products of fatty acid, C5-10, pentaerythritol and dipentaerythritol. In accordance to the ECHA guidance document “Practical guide 6: How to report read-across and categories (March 2010)”, the reliability was changed from RL1 to RL2 to reflect the fact that this study was conducted on a read-across substance.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC estimation method
- Media:
- soil
- Radiolabelling:
- no
- Test temperature:
- 25 °C
- Details on study design: HPLC method:
- EQUIPMENT
- Apparatus: HPLC-UV
- Type: Hewlett Packard 1050 Liquid Chromatograph
- Type, material and dimension of analytical (guard) column: Hypersil CPS (25 cm x 4.6 mm internal diameter)
- Detection system: UV detector
MOBILE PHASES
- Type: Acetonitrile : water (55:45 v/v)
- Experiments with additives carried out on separate columns: no
- pH: no data
- Solutes for dissolving test and reference substances: HPLC mobile phase
DETERMINATION OF DEAD TIME
- Method: by inert substances which are not retained by the column (formamide)
REFERENCE SUBSTANCES
- Identity: Acetanilide, Nitrobenzene, Naphthalene, 2-Methylnaphthalene, Anthracene, DDT
DETERMINATION OF RETENTION TIMES
- Quantity of test substance introduced in the column: 100 µL
- Quantity of reference substances: 20 µL
- Intervals of calibration: no data
REPETITIONS
- Number of determinations: duplicate
EVALUATION
- Calculation of capacity factors k': k = t'r / t0 = (tr - t0)/t0
- Calculation of retention times: true retention time obtained by subtracting deadtime, or t0 of I.D.S. from measured retention time of sample or reference.
- Determination of the log Koc value: log Koc = 4.99 log10k + 5.58 - Key result
- Type:
- log Koc
- Value:
- 4 - 7
- Temp.:
- 25 °C
Referenceopen allclose all
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
HPLC determination og log10Koc for the test item
Sample |
Component |
tr(minutes) |
k |
log10k |
log10Koc |
Standard Run A (t0= 3.177 minutes) |
Acetanilide |
3.548 |
0.117 |
-0.933 |
1.3 |
Nitrobenzene |
3.959 |
0.246 |
-0.609 |
2.4 |
|
Naphthalene |
4.360 |
0.372 |
-0.429 |
2.8 |
|
2-Methylnaphthalene |
4.521 |
0.423 |
-0.374 |
3.9 |
|
Anthracene |
4.852 |
0.527 |
-0.278 |
4.4 |
|
DDT |
6.105 |
0.922 |
-0.035 |
5.6 |
|
Sample A (t0= 3.228 minutes) |
Test item |
5.0 – 9.5 |
0.549 – 1.943 |
-0.267 – 0.288 |
4.3 – 7.0 |
Sample B (t0= 3.245 minutes) |
Test item |
5.0 – 9.5 |
0.541 – 1.928 |
-0.267 – 0.285 |
4.3 – 7.0 |
Standard Run B (t0= 3.166 minutes) |
Acetanilide |
3.537 |
0.117 |
-0.931 |
1.3 |
Nitrobenzene |
3.948 |
0.247 |
-0.607 |
2.4 |
|
Naphthalene |
4.350 |
0.374 |
-0.427 |
2.8 |
|
2-Methyl-naphthalene |
4.511 |
0.425 |
-0.372 |
3.9 |
|
Anthracene |
4.842 |
0.529 |
-0.276 |
4.4 |
|
DDT |
6.097 |
0.926 |
-0.033 |
5.6 |
Linear regression (based on mean of standard runs A and B)
log10Koc = 4.99 log10k + 5.58
Description of key information
log Koc: 4.52 – 11.47 (KOCWIN v2.00)
Key value for chemical safety assessment
Additional information
No studies are available for pentaerythritol tetraesters of n-decanoic, n-heptanoic, n-octanoic and n-valeric acids (CAS-No. 68424-31-7) on adsorption/desorption. Using KOCWIN v2.00 for the main components, log Koc values of 4.52 – 9.95 (estimate from log Kow) as well as 6.25 – 11.47 (estimate with MCI method) was calculated, indicating a high adsorption potential of the test substance. This result is supported by a read-across, on Ester reaction products of fatty acid, C5-10, pentaerythritol and dipentaerythritol, where a log Koc of 4 - 7 was established in a guideline study according to OECD 121 under GLP conditions.
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