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EC number: 306-523-3 | CAS number: 97281-24-8
- 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, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Validated QSAR model. 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: 9.62). 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - 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
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Type:
- log Koc
- Value:
- 5.257 L/kg
- Temp.:
- 25 °C
- Type:
- Koc
- Value:
- 180 600 L/kg
- Temp.:
- 25 °C
- Details on results (Batch equilibrium method):
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Validated QSAR model. 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: 13.59). 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - 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
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Type:
- log Koc
- Value:
- 8.653 L/kg
- Temp.:
- 25 °C
- Type:
- Koc
- Value:
- 44 980 000 L/kg
- Temp.:
- 25 °C
- Details on results (Batch equilibrium method):
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - 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
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Type:
- log Koc
- Value:
- 4.214 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Type:
- Koc
- Value:
- 16 370 L/kg
- Temp.:
- 25 °C
- Remarks on result:
- other: based on MCI
- Details on results (Batch equilibrium method):
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
- Endpoint:
- adsorption / desorption, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
- Remarks:
- Validated QSAR model. 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: 10.64). 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:
- 1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
2. MODEL (incl. version number)
KOCWIN v2.00
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"
5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".
6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section. - 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
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Type:
- log Koc
- Value:
- 7.089 L/kg
- Temp.:
- 25 °C
- Type:
- Koc
- Value:
- 12 280 000 L/kg
- Temp.:
- 25 °C
- Details on results (Batch equilibrium method):
- For detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables".
Referenceopen allclose all
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(C)(C)COC(=O)CCCCCCCCC)CCCCCCCCC
CHEM :
MOL FOR: C25 H48 O4
MOL WT : 412.66
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 13.909
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 7.8506
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 5.2567
Estimated Koc: 1.806e+005 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
CHEM :
MOL FOR: C36 H68 O6
MOL WT : 596.94
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 20.424
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.2469
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 8.6530
Estimated Koc: 4.498e+008 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(C)(C)COC(=O)CCCCCCC)CCCCCCC
CHEM :
MOL FOR: C21 H40 O4
MOL WT : 356.55
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.909
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.8080
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 4.2141
Estimated Koc: 1.637e+004 L/kg <===========
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC
CHEM :
MOL FOR: C30 H56 O6
MOL WT : 512.78
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 17.424
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 9.6830
Fragment Correction(s):
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 7.0891
Estimated Koc: 1.228e+007 L/kg <===========
Description of key information
log Koc: 4.2 - > 5 (KOCWIN v2.00)
Key value for chemical safety assessment
Additional information
No experimental studies investigating the adsorption/desorption potential of Fatty acids, C8-10 (even numbered), diesters with neopentyl glycol and di- and triesters with trimethylolpropane (CAS 97281-24-8) are available. Therefore, the log Koc values were calculated using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI). The model has no universally accepted definition of the model domain, but since three out of four components of the UVCB substance are outside the log Kow range of the training set of the MCI, the results should be taken with caution. However, the result with the smallest component of the UVCB substance (C8 fatty acid, neopentylglycol) is within the training set of the model indicating a high potential for adsorption (log Koc: 4.2 L/kg). The (Q)SAR for the larger components indicates an even higher log Koc > 5. This is also to be expected since adsorption to organic matter is correlated with lipophilicity which increases with the degree of esterification and the C-chain lengths of the fatty acids.
In conclusion, the model indicates a high potential for adsorption of Fatty acids, C8-10 (even numbered), diesters with neopentyl glycol and di- and triesters with trimethylolpropane.
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