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EC number: 271-985-4 | CAS number: 68648-28-2
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From September 12, 2017 to September 25, 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Specific details on test material used for the study:
- Substance name: linseed oil, ester with pentaerythritol
Batch no: 16.343.096
Appearance: yellow liquid
Composition: 100% UVCB
Purity: 100% as the substance is an UVCB
Homogeneity: homogeneous
Vapour pressure: unknown
Expiry date 05. Oct. 2017
Storage Room Temperature:(20 ± 5°C), After opening kept under inert gas - Key result
- Water solubility:
- ca. 7 - ca. 56.9 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 20 °C
- pH:
- > 5.41 - < 6.58
- Details on results:
- As solubility was dependent on nominal concentration, no exact value for the solubility of the test substance in water can be stated. The solubility range for the tested nominal con-centration 0.5 - 10 g/L is 7.0 – 56.9 mg/L at 20.0 °C (7.0 – 56.9 * 10-3 kg/m3 in SI units), cor-responding to 0.57 – 1.45 % of the test substance relating to the nominal concentration of the test substance.
- Conclusions:
- Under the study conditions, water solubility of the test substance was determined in range of 7.0 to 56.9 mg/L at 20.0°C.
- Executive summary:
A study was conducted to determine the water solubility of the test substance, using flask method according to OECD Guideline 105 and EU Method A.6.From solubility pre-tests performed under non-GLP conditions, the water solubility was estimated to be below 100 mg/L. Therefore the preliminary test mentioned in the guideline was not performed and a minimum nominal loading rate of 500 mg/L test substance was used. As the test substance is a liquid with a density lower than water, the slow stirring method was used to prevent the formation of emulsions. Sampling at the bottom of the flasks was performed to avoid carryover of the test substance from the surface. In the main test,six different loading rates of the test substance were chosen to study the effect of the loading rate on the measured water solubility: 500, 1000, 2500, 5000, 7500 and 10000 mg/L (nominal). Three flasks 1A - C with the same loading rate (5000 mg/L) were used during equilibration. Seven vessels (blank, flask 1A (for the sampling point 72 h) and flasks 2 – 6) were set onto the magnetic stirrer immediately and stirring was started. After 24 ± 2 h, flask 1B (for the sampling point 48 h) and after further 24 ± 2 h, flask 1C (for the sampling point 24 h) were set on the magnetic stirrer and all flasks were stirred for further 24 ± 2 h at room temperature (20.0 ± 0.5 °C). On day 3, flasks 1A-C were taken from the magnetic stirrer, aliquots were taken out of replicates 1A-C and the concentrations of DOC in the clear aqueous phases were determined via TOC analyser. Because of an upward tendency in the concentrations on days 1, 2 and 3, the test was prolonged and the flask 1A, 1B and 1C were measured, corresponding to values of days 4, 5 and 6. Due to a difference of less than 15 % in the concentrations on days 4 and 6 and no upward tendency in the last three values, the test was finished on day 6. For the final measurement flasks 2-6 were taken from the magnetic stirrer, aliquots were taken out of replicates 2-6 and the concentrations of TOC in the clear aqueous phases were determined via TOC analyser. As solubility was dependent on nominal concentration, no exact value for the solubility of the test substance in water can be stated. The solubility range for the tested nominal concentration is 0.5 - 10 g/L is 7.0 – 56.9 mg/L at 20.0 °C, corresponding to 0.57 – 1.45% of the test substance relating to the nominal concentration of the test substance. Under the study conditions, water solubility of the test substance was determined in range of 7.0 to 56.9 mg/L at 20.0°C (Johannes, 2018).
- Endpoint:
- water solubility
- 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
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
- Key result
- Water solubility:
- ca. 0.135 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average water solubility estimation using WSKOWWIN v1.42
- Key result
- Water solubility:
- ca. 4.064 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average water solubility estimation using WATERNT v1.01
- Conclusions:
- The estimated weighted average water solubility values of the test substance were calculated to be 0.134773352 and 4.063986793 mg/L, in WSKOWIN v1.42 and WATERNT v1.01 models, respectively
- Executive summary:
The water solubility values for the test substance were estimated using the WSKOWIN v1.42 and WATERNT v1.01 programs (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated water solubility values for the constituents ranges from 4.50E-19 to 4.84E-01 mg/L and 5.63E-07 to 1.35E+01 mg/L in WSKOWIN v1.42 and WATERNT v1.01 models, respectively. The estimated weighted average water solubility values of the test substance were calculated to be 0.134773352 and 4.063986793 mg/L, in WSKOWIN v1.42 and WATERNT v1.01 models, respectively (US EPA, 2018). The estimates for the major constituents from WSKOWIN v1.42 and WATERNT v1.01 models are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
Referenceopen allclose all
Measurements used for calculation of solubility:
Flask |
Concentration test substance[mg/L] |
Nominal Concentration Test Substance [g/L] |
Dissolved Part [%] |
pH value |
2 |
7.3 |
0.5 |
1.45 |
5.41 |
3 |
7.0 |
1 |
0.70 |
5.60 |
4 |
18.9 |
2.5 |
0.75 |
6.04 |
1A -1C |
21.1 |
5.0 |
0.60 |
6.31 – 6.58 |
5 |
42.4 |
7.5 |
0.57 |
6.27 |
6 |
56.9 |
10.0 |
0.57 |
6.48 |
QSAR full test results
(A) WSKOWWIN v1.42
Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | WSKOW | WSKOW *xi | Wskow domain evaluation |
Fatty acids C16-18 and C18-unsatd. pentaerythritol diesters | CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.084963 | 3.90E-10 | 3.31E-11 | OD- molecular weight, Log Kow |
Fatty acids C16-18 and C18-unsatd. Pentaerythritol triesters | CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.023379 | 3.06E-18 | 7.15E-20 | OD- molecular weight, Log Kow |
Fatty acids C18 and C18-unsatd. pentaerythritol monoesters | CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO | 0.075580 | 9.96E-03 | 7.53E-04 | ID - molecular weight, log Kow |
Fatty acids C18 and C18-unsatd. pentaerythritol diesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.117890 | 5.80E-11 | 6.84E-12 | OD- molecular weight, Log Kow |
Fatty acids C18 and C18-unsatd. pentaerythritol triesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.097370 | 4.50E-19 | 4.38E-20 | OD- molecular weight, Log Kow |
Fatty acids C16-18 and C18-unsatd. glycerol diesters | CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | 0.095848 | 2.07E-08 | 1.98E-09 | ID - molecular weight, OD - log Kow |
Fatty acids C18 and C18-unsatd. glycerol monoesters | CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO | 0.277132 | 4.84E-01 | 1.34E-01 | ID - molecular weight, log Kow |
Fatty acids C18 and C18-unsatd. glycerol diesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | 0.213756 | 3.09E-09 | 6.60E-10 | ID - molecular weight, OD - log Kow |
Fatty acids C18 and C18-unsatd. glycerol triesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC | 0.014082 | 1.07E-18 | 1.50E-20 | OD- molecular weight, Log Kow |
0.134773 |
ID - In domain, MW - Molecular weight
WSKOW | |||
Water Sol: 3.897e-010 mg/L | |||
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | |||
CHEM : | Domain evaluation | ||
MOL FOR: C39 H70 O6 | Molecular weight | ||
MOL WT : 634.99 | OD | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 13.33 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 13.33 | OD | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
No Applicable Correction Factors | |||
Log Water Solubility (in moles/L) : -15.212 | |||
Water Solubility at 25 deg C (mg/L): 3.897e-010 | |||
Water Sol: 3.059e-018 mg/L | |||
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCC | |||
C=CCC=CCC=CCC | |||
CHEM : | Domain evaluation | ||
MOL FOR: C57 H100 O7 | Molecular weight | ||
MOL WT : 897.43 | OD | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 21.36 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 21.36 | OD | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
Alcohol, aliphatic 0.510 | |||
Log Water Solubility (in moles/L) : -23.467 | |||
Water Solubility at 25 deg C (mg/L): 3.059e-018 | |||
Water Sol: 0.009957 mg/L | |||
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO | |||
CHEM : | Domain evaluation | ||
MOL FOR: C23 H40 O5 | Molecular weight | ||
MOL WT : 396.57 | ID | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 6.45 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 6.45 | ID | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
No Applicable Correction Factors | |||
Log Water Solubility (in moles/L) : -7.600 | |||
Water Solubility at 25 deg C (mg/L): 0.009957 | |||
Water Sol: 5.8e-011 mg/L | |||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | |||
CHEM : | Domain evaluation | ||
MOL FOR: C41 H72 O6 | Molecular weight | ||
MOL WT : 661.03 | OD | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 14.10 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 14.10 | OD | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
No Applicable Correction Factors | |||
Log Water Solubility (in moles/L) : -16.057 | |||
Water Solubility at 25 deg C (mg/L): 5.8e-011 | |||
Water Sol: 4.501e-019 mg/L | |||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCC | |||
CCCC=CCC=CCC=CCC | |||
CHEM : | Domain evaluation | ||
MOL FOR: C59 H102 O7 | Molecular weight | ||
MOL WT : 923.47 | OD | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 22.13 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 22.13 | OD | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
Alcohol, aliphatic 0.510 | |||
Log Water Solubility (in moles/L) : -24.312 | |||
Water Solubility at 25 deg C (mg/L): 4.501e-019 | |||
Water Sol: 2.065e-008 mg/L | |||
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | |||
CHEM : | Domain evaluation | ||
MOL FOR: C35 H62 O5 | Molecular weight | ||
MOL WT : 562.88 | ID | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 12.46 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 12.46 | OD | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
Alcohol, aliphatic 0.510 | |||
Log Water Solubility (in moles/L) : -13.436 | |||
Water Solubility at 25 deg C (mg/L): 2.065e-008 | |||
Water Sol: 0.4836 mg/L | |||
SMILES : CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO | |||
CHEM : | Domain evaluation | ||
MOL FOR: C19 H32 O4 | Molecular weight | ||
MOL WT : 324.46 | ID | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 4.99 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 4.99 | ID | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
No Applicable Correction Factors | |||
Log Water Solubility (in moles/L) : -5.827 | |||
Water Solubility at 25 deg C (mg/L): 0.4836 | |||
Water Sol: 3.089e-009 mg/L | |||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | |||
CHEM : | Domain evaluation | ||
MOL FOR: C37 H64 O5 | Molecular weight | ||
MOL WT : 588.92 | ID | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 13.23 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 13.23 | OD | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
Alcohol, aliphatic 0.510 | |||
Log Water Solubility (in moles/L) : -14.280 | |||
Water Solubility at 25 deg C (mg/L): 3.089e-009 | |||
Water Sol: 1.065e-018 mg/L | |||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=C | |||
CC=CCCCCC | |||
CHEM : | Domain evaluation | ||
MOL FOR: C55 H94 O6 | Molecular weight | ||
MOL WT : 851.36 | OD | 27.03 to 627.62 | |
---------------------------------- WSKOW v1.42 Results ------------------------ | |||
Log Kow (estimated) : 21.66 | |||
Log Kow (experimental): not available from database | Log Kow | ||
Log Kow used by Water solubility estimates: 21.66 | OD | -3.89 | 8.27 |
Equation Used to Make Water Sol estimate: | |||
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction | |||
(used when Melting Point NOT available) | |||
Correction(s): Value | |||
-------------------- ----- | |||
No Applicable Correction Factors | |||
Log Water Solubility (in moles/L) : -23.903 | |||
Water Solubility at 25 deg C (mg/L): 1.065e-018 |
(B) WATERNT v1.01
Chemical names | SMILES | Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) | WATERNT | WATERNT* xi | WATERINT domain evaluation |
Fatty acids C16-18 and C18-unsatd. pentaerythritol diesters | CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.084963 | 6.35E-07 | 5.40E-08 | OD- fragment, molecular weight |
Fatty acids C16-18 and C18-unsatd. Pentaerythritol triesters | CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.023379 | 8.97E-07 | 2.10E-08 | OD- fragment, molecular weight |
Fatty acids C18 and C18-unsatd. pentaerythritol monoesters | CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO | 0.075580 | 4.19E+00 | 3.17E-01 | ID- fragments, molecular weight |
Fatty acids C18 and C18-unsatd. pentaerythritol diesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.117890 | 6.61E-07 | 7.79E-08 | OD- fragment, molecular weight |
Fatty acids C18 and C18-unsatd. pentaerythritol triesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC | 0.097370 | 9.23E-07 | 8.99E-08 | OD- fragment, molecular weight |
Fatty acids C16-18 and C18-unsatd. glycerol diesters | CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | 0.095848 | 5.63E-07 | 5.40E-08 | ID- Molecular weight, OD- fragments |
Fatty acids C18 and C18-unsatd. glycerol monoesters | CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO | 0.277132 | 1.35E+01 | 3.75E+00 | ID- fragments, molecular weight |
Fatty acids C18 and C18-unsatd. glycerol diesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | 0.213756 | 5.89E-07 | 1.26E-07 | ID- Molecular weight, OD- fragments |
Fatty acids C18 and C18-unsatd. glycerol triesters | CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC | 0.014082 | 8.51E-07 | 1.20E-08 | OD- fragment, molecular weight |
4.063987 |
ID - In domain, OD - Out domain, MW - Molecular weight
WaterINT | ||||
Water Sol (v1.01 est): 6.3499e-007 mg/L | ||||
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C39 H70 O6 | Molecular weight | |||
MOL WT : 634.99 | OD | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | ||
Frag | 28 | -CH2- [aliphatic carbon] |-0.5370 |-15.0365 | OD | 14 | ||
Frag | 6 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.1876 | ID | 6 | ||
Frag | 2 | -OH [hydroxy, aliphatic attach] | 1.6012 | 3.2025 | ID | 4 | ||
Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515 | ID | 5 | ||
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774 | ID | 4 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
NOTE | | Minimum Solubility (log S = -12.00) Applied! | | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -12.0000 | ||||
Water Solubility (mg/L) at 25 dec C =6.3499e-007 | ||||
Water Sol (v1.01 est): 8.9743e-007 mg/L | ||||
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCC | ||||
C=CCC=CCC=CCC | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C57 H100 O7 | Molecular weight | |||
MOL WT : 897.43 | OD | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 3 | -CH3 [aliphatic carbon] |-0.3213 | -0.9638 | ID | 6 | ||
Frag | 40 | -CH2- [aliphatic carbon] |-0.5370 |-21.4808 | OD | 14 | ||
Frag | 10 | =CH- or =C< [olefinc carbon] |-0.3646 | -3.6460 | OD | 6 | ||
Frag | 1 | -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012 | ID | 4 | ||
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272 | ID | 5 | ||
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774 | ID | 4 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
NOTE | | Minimum Solubility (log S = -12.00) Applied! | | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -12.0000 | ||||
Water Solubility (mg/L) at 25 dec C =8.9743e-007 | ||||
Water Sol (v1.01 est): 4.1928 mg/L | ||||
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C23 H40 O5 | Molecular weight | |||
MOL WT : 396.57 | ID | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213 | ID | 6 | ||
Frag | 14 | -CH2- [aliphatic carbon] |-0.5370 | -7.5183 | ID | 14 | ||
Frag | 6 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.1876 | ID | 6 | ||
Frag | 3 | -OH [hydroxy, aliphatic attach] | 1.6012 | 4.8037 | ID | 4 | ||
Frag | 1 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 0.5757 | ID | 5 | ||
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774 | ID | 4 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -4.9758 | ||||
Water Solubility (mg/L) at 25 dec C = 4.1928 | ||||
Water Sol (v1.01 est): 6.6103e-007 mg/L | ||||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C41 H72 O6 | Molecular weight | |||
MOL WT : 661.03 | OD | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | ||
Frag | 28 | -CH2- [aliphatic carbon] |-0.5370 |-15.0365 | OD | 14 | ||
Frag | 8 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.9168 | OD | 6 | ||
Frag | 2 | -OH [hydroxy, aliphatic attach] | 1.6012 | 3.2025 | ID | 4 | ||
Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515 | ID | 5 | ||
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774 | ID | 4 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
NOTE | | Minimum Solubility (log S = -12.00) Applied! | | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -12.0000 | ||||
Water Solubility (mg/L) at 25 dec C =6.6103e-007 | ||||
Water Sol (v1.01 est): 9.2347e-007 mg/L | ||||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCC | ||||
CCCC=CCC=CCC=CCC | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C59 H102 O7 | Molecular weight | |||
MOL WT : 923.47 | OD | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 3 | -CH3 [aliphatic carbon] |-0.3213 | -0.9638 | ID | 6 | ||
Frag | 40 | -CH2- [aliphatic carbon] |-0.5370 |-21.4808 | OD | 14 | ||
Frag | 12 | =CH- or =C< [olefinc carbon] |-0.3646 | -4.3752 | OD | 6 | ||
Frag | 1 | -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012 | ID | 4 | ||
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272 | ID | 5 | ||
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774 | ID | 4 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
NOTE | | Minimum Solubility (log S = -12.00) Applied! | | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -12.0000 | ||||
Water Solubility (mg/L) at 25 dec C =9.2347e-007 | ||||
Water Sol (v1.01 est): 5.6288e-007 mg/L | ||||
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C35 H62 O5 | Molecular weight | |||
MOL WT : 562.88 | ID | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | ||
Frag | 24 | -CH2- [aliphatic carbon] |-0.5370 |-12.8885 | OD | 14 | ||
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285 | ID | 6 | ||
Frag | 6 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.1876 | ID | 6 | ||
Frag | 1 | -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012 | ID | 4 | ||
Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515 | ID | 5 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
NOTE | | Minimum Solubility (log S = -12.00) Applied! | | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -12.0000 | ||||
Water Solubility (mg/L) at 25 dec C =5.6288e-007 | ||||
Water Sol (v1.01 est): 13.521 mg/L | ||||
SMILES : CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C19 H32 O4 | Molecular weight | |||
MOL WT : 324.46 | ID | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213 | ID | 6 | ||
Frag | 10 | -CH2- [aliphatic carbon] |-0.5370 | -5.3702 | ID | 14 | ||
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285 | ID | 6 | ||
Frag | 6 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.1876 | ID | 6 | ||
Frag | 2 | -OH [hydroxy, aliphatic attach] | 1.6012 | 3.2025 | ID | 4 | ||
Frag | 1 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 0.5757 | ID | 5 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -4.3801 | ||||
Water Solubility (mg/L) at 25 dec C = 13.521 | ||||
Water Sol (v1.01 est): 5.8892e-007 mg/L | ||||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C37 H64 O5 | Molecular weight | |||
MOL WT : 588.92 | ID | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | ||
Frag | 24 | -CH2- [aliphatic carbon] |-0.5370 |-12.8885 | OD | 14 | ||
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285 | ID | 6 | ||
Frag | 8 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.9168 | OD | 6 | ||
Frag | 1 | -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012 | ID | 4 | ||
Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515 | ID | 5 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
NOTE | | Minimum Solubility (log S = -12.00) Applied! | | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -12.0000 | ||||
Water Solubility (mg/L) at 25 dec C =5.8892e-007 | ||||
Water Sol (v1.01 est): 8.5136e-007 mg/L | ||||
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=C | ||||
CC=CCCCCC | ||||
CHEM : | Domain evaluation | |||
MOL FOR: C55 H94 O6 | Molecular weight | |||
MOL WT : 851.36 | OD | 30.30 - 627.62 | ||
-------+-----+--------------------------------------------+----------+--------- | ||||
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Frag | 3 | -CH3 [aliphatic carbon] |-0.3213 | -0.9638 | ID | 6 | ||
Frag | 36 | -CH2- [aliphatic carbon] |-0.5370 |-19.3327 | OD | 14 | ||
Frag | 1 | -CH [aliphatic carbon] |-0.5285 | -0.5285 | ID | 6 | ||
Frag | 12 | =CH- or =C< [olefinc carbon] |-0.3646 | -4.3752 | OD | 6 | ||
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272 | ID | 5 | ||
Const | | Equation Constant | | 0.2492 | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
NOTE | | Minimum Solubility (log S = -12.00) Applied! | | ||||
-------+-----+--------------------------------------------+----------+--------- | ||||
Log Water Sol (moles/L) at 25 dec C = -12.0000 | ||||
Water Solubility (mg/L) at 25 dec C =8.5136e-007 |
Description of key information
The water solubility of the test substance was determined experimentally using the flask method according to OECD Guideline 105 and EU Method A.6 (Johannes, 2018) and with the WSKOWIN v1.42 and WATERNT v1.01 programs of EPI Suite v4.11 (US EPA, 2018).
Key value for chemical safety assessment
- Water solubility:
- 4.06 mg/L
- at the temperature of:
- 25 °C
Additional information
- Experimental water solubility = 7.0 to 56.9 mg/L at 20.0° (flask method). Considering the composition of the test substance, the measured values are suspected to be influenced by the presence of free glycerine, which is completely miscible in water.
- Weighted average QSAR based water solubility = 0.135 mg/L (WSKOWIN v1.42) and 4.06 mg/L (WATERNT v1.01) (EPI Suite v.4.11) (US EPA, 2018). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.
- Experimental water solubility of analogues: PE water solubility value < 0.005 mg/L (ECHA REACH dossier CAS: 85186 -72 -7) and GE water solubility < 6.6 mg/L (ECHA REACH dossier: CAS: 68002 -71 -1).
Overall, based on the above information, the test substance can be considered to have very low water solubility. Due to the probable influence of glycerin in the experimental study, and as worst case, the higher QSAR based value has been considered further for hazard/risk assessment.
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.