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EC number: 293-173-9 | CAS number: 91052-16-3
- 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
- Remarks:
- adsorption
- 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, 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: 10.10). 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 4.11. 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:
- Koc
- Value:
- 10 869 260.56
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Type:
- log Koc
- Value:
- 7.04
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- 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
- Remarks:
- adsorption
- 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, 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: 29.44). 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 4.11. 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:
- Koc
- Value:
- 17 378 008 280 000 000 000
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Type:
- log Koc
- Value:
- 20.24
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- 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
- Remarks:
- adsorption
- 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, 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: 36.44). 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 4.11. 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:
- Koc
- Value:
- 512 861 384 000 000 022 177 382 400
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Type:
- log Koc
- Value:
- 26.71
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- 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
- Remarks:
- adsorption
- 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
- 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 4.11. 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:
- Koc
- Value:
- 321
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Type:
- log Koc
- Value:
- 2.507
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- 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
- Remarks:
- adsorption
- 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, 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: 11.80). 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 4.11. 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:
- Koc
- Value:
- 1 218 708 949
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Type:
- log Koc
- Value:
- 9.09
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- 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
- Remarks:
- adsorption
- 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, 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: 18.50). 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 4.11. 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:
- Koc
- Value:
- 75 857 757 500 000 000
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- Type:
- log Koc
- Value:
- 16.88
- Temp.:
- 25 °C
- Remarks on result:
- other: MCI based estimate
- 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
Result refers to the uncharged molecule.
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(CCCCCCCCCCCCCCC)OCC(O)COC(=O)CCCCCCCCCCCCCCCO=C(O)C(O)(CC(=O)O)CC
(=O)O
CHEM :
Koc may be sensitive to pH!
MOL WT : 760.05
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 25.496
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 13.8908
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 7.0362
Estimated Koc: 1.087e+007 L/kg <===========
Result refers to the uncharged molecule.
KOCWIN Program (v2.00) Results:
==============================
SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CC(O)(CC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O
Koc may be sensitive to pH!
MOL WT : 1398.11
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 48.291
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 25.7742
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
1 Aliphatic Alcohol (-C-OH) ........... : -1.3179
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 20.2375
Estimated Koc: 1e+010 L/kg <===========
Result refers to the uncharged molecule.
KOCWIN Program (v2.00) Results:
==============================
SMILES : O=C(OCC(O)COC(=O)C(O)(CC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC
CHEM :
MOL FOR: C105 H186 O18
MOL WT : 1736.64
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 60.117
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 31.9389
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 26.7091
Estimated Koc: 1e+010 L/kg <===========
Result refers to the uncharged molecule.
KOCWIN Program (v2.00) Results:
==============================
SMILES : OCC(O)COC(=O)CCCCCCCCCCCCCCC
CHEM :
MOL FOR: C19 H38 O4
MOL WT : 330.51
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 11.202
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.4394
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
1 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -1.2970
Corrected Log Koc .................................. : 2.5066
Estimated Koc: 321 L/kg <===========
Result refers to the uncharged molecule.
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)OCC(O)COC(=O)
CCCCCCCC=CCC=CCCCCC
CHEM :
Koc may be sensitive to pH!
MOL WT : 865.17
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 29.428
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 15.9405
Fragment Correction(s):
* Organic Acid (-CO-OH) ............... : -1.6249
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 9.0859
Estimated Koc: 1.219e+009 L/kg <===========
Result refers to the uncharged molecule.
KOCWIN Program (v2.00) Results:
==============================
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CC(O)(CC(=O)OCC(O)COC(=O)CCCCCCC
C=CCC=CCCCCC)C(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC
CHEM :
MOL FOR: C69 H116 O16
MOL WT : 1201.68
--------------------------- KOCWIN v2.00 Results ---------------------------
Koc Estimate from MCI:
---------------------
First Order Molecular Connectivity Index ........... : 41.253
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 22.1052
Fragment Correction(s):
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939
Corrected Log Koc .................................. : 16.8755
Estimated Koc: 1e+010 L/kg <===========
Description of key information
No experimental studies investigating the adsorption/desorption potential of Glycerides, C16-18 and C18-unsatd. mono- and di-, citrates (CAS 91052-16-3) are available. As the substance is composed of different homologues, the log Koc values were calculated for representative components using KOCWIN v2.00 based on the Molecular Connectivity Index (MCI) (Müller, 2016). The model has no universally accepted definition of model domain, but since only one component is within the log Kow range of the training set of the MCI model, the results should be taken with caution. The definite values may not be fully reliable, but mainly indicates a high adsorption potential, which is also to be expected based on the high log Kow. The smallest component (monoglyceride, C16:0 fatty acid) is within the training set of the model and the log Koc of 2.51 shows a low potential for adsorption. However, the overall potential for adsorption of the substance is expected to be high since the remaining components of the substance indicate a high adsorption potential (log Koc > 5). This is also expected based on the chemical structure of the substance. The log Koc increases with the length of the fatty acid chain.
Key value for chemical safety assessment
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.
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