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EC number: 268-596-7 | CAS number: 68130-53-0
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:
- 09 Jan - 17 Jan 2012
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Guideline study. For read-across, maximum reliability score is 2.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.6 (Water Solubility)
- GLP compliance:
- no
- Type of method:
- column elution method
- Key result
- Water solubility:
- < 0.05 mg/L
- Temp.:
- 20 °C
- pH:
- 6.3 - 6.7
- Conclusions:
- Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: GLP-Guideline study with restrictions (determination of water solubility from the aqueous phase in determination of log Pow).
- Qualifier:
- according to guideline
- Guideline:
- other: OECD 107
- Principles of method if other than guideline:
- The water solubility is deduced from the detection of the test substance in the aqueous phases during determination of log Pow.
The measurements were made with GC-FID. - GLP compliance:
- yes
- Type of method:
- flask method
- Key result
- Water solubility:
- < 0.3 mg/L
- Temp.:
- 22 °C
- Remarks on result:
- other: The solubility of the test substance is less than the detection limit of GC-FID, which is stated to be 0.3 mg/L (given in 0.3 µg/mL).
- Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- February 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: non-GLP structural evaluation of the substance using EPISuite 4.11 calculation
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- The Water Solubility Program (WATERNT) estimates the water solubility of organic compounds at 25oC. The WATERNT program and estimation methodology were developed at Syracuse Research Corporation for the US Environmental Protection Agency. The estimation methodology is based upon a "fragment constant" method very similar to the method of the KOWWIN Program which estimates octanol-water partition coefficients.
WATERNT automatically retrieves experimental water solubility values from a database containing more than 6200 organic compounds with measured values. When a SMILES structure matches a database structure (via an exact atom-to-atom connection match), the experimental water solubility value is retrieved and shown in the Results Window. - GLP compliance:
- no
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 2xC7 acids, 1xC8 acids; MW 484; pH not considered in calculation
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 1xC7 acids, 2xC8 acids; MW 498; pH not considered in calculation
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 2xC7 acids, 1xC10 acids or 3xC7 acids; MW 512; pH not considered in calculation
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 1xC7 acids, 1xC8 acids and 1xC10 acids; MW 526; pH not considered in calculation
- Key result
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: trimethylolpropane tri-ester with 2xC7 acids, 1xC10 acids; MW 540; pH not considered in calculation
- Details on results:
- the water solubility was calculated for the most relevant constituents of this UVCB with area % > 10% in the GC-FID chromatogram (see also sections 1.2 and 8)
- Conclusions:
- Interpretation of results: insoluble (< 0.1 mg/L)
Based on structural features, the water solubility of the substance at 25 degr C was calculated to be < 1.1x10-5 mg/L using EPISuite 4.11 (estimation with WATERNT Program (v1.01)). The substance shall be considered as (highly) insoluble in water.
Referenceopen allclose all
|
Sample |
Fraction No. |
pH |
Concentration [mg/L] |
Run 1: Flow rate 25 mL/h |
1 |
1(1 -2) |
6.6 |
< 0.05 |
2 |
2(3 -4) |
6.7 |
< 0.05 |
|
3 |
3(5 -6) |
6.7 |
< 0.05 |
|
4 |
4(7 -8) |
6.6 |
< 0.05 |
|
5 |
5(9 -10) |
6.6 |
< 0.05 |
|
6 |
6(11 -12) |
6.6 |
< 0.05 |
|
7 |
7(13 -14) |
6.4 |
< 0.05 |
|
8 |
8(15 -16) |
6.4 |
< 0.05 |
|
|
|
|||
Run 2: Flow rate 12.5 mL/h |
1 |
1(1 -2) |
6.5 |
< 0.05 |
2 |
2(3 -4) |
6.5 |
< 0.05 |
|
3 |
3(5 -6) |
6.4 |
< 0.05 |
|
4 |
4(7 -8) |
6.3 |
< 0.05 |
|
5 |
5(9 -10) |
6.4 |
< 0.05 |
|
6 |
6(11 -12) |
6.4 |
< 0.05 |
|
7 |
7(13 -14) |
6.5 |
< 0.05 |
|
8 |
8(15 -16) |
6.3 |
< 0.05 |
|
|
|
|||
Mean of all concentration values: |
< 0.05 |
|||
The calibration curve fits over the whole range from 0.07 to 6.5 mg/L with r²=1.000. Due to this wide working range, quadratic fit was used.
In course of the recovery experiment, an average rate of 110 % was determined.
No data given for pH.
The solubility of the test substance is less than the detection limit of GC-FID, which is stated to be 0.3 µg/mL (i.e. 0.3 mg/L).
1. log Pow calculation for component MW 484, present for ca 12.4% (w/w) in Hatcol 1510:
SMILES : CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCC
CHEM : TMP tri-ester, 2xC7 acids, 1xC8 acids
MOL FOR: C28 H52 O6
MOL WT : 484.72
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851
Frag | 20 | -CH2- [aliphatic carbon] |-0.5370 |-10.7404
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -10.6264
Water Solubility (mg/L) at 25 dec C =1.1459e-005
2. log Pow calculation for component MW 498, present for ca 14.9% (w/w) in Hatcol 1510:
SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCC
CHEM : TMP tri-ester, 1xC7 acids, 2xC8 acids
MOL FOR: C29 H54 O6
MOL WT : 498.75
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851
Frag | 21 | -CH2- [aliphatic carbon] |-0.5370 |-11.2774
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -11.1634
Water Solubility (mg/L) at 25 dec C =3.4238e-006
3. log Pow calculation for component MW 512, present for ca 15% (w/w) in Hatcol 1510:
SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
CHEM : C7 -tri-ester
SMILES : CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCC
CHEM : TMP tri-ester, 2xC7 acids, 1xC10 acids
MOL FOR: C30 H56 O6
MOL WT : 512.78
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851
Frag | 22 | -CH2- [aliphatic carbon] |-0.5370 |-11.8144
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -11.7004
Water Solubility (mg/L) at 25 dec C =1.0222e-006
4. log Pow calculation for component MW 526, present for ca 20.4% (w/w) in Hatcol 1510:
SMILES : CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCCC
CHEM : TMP tri-ester, 1xC7 acids, 1xC8 acids, 1xC10 acids
MOL FOR: C31 H58 O6
MOL WT : 526.80
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851
Frag | 23 | -CH2- [aliphatic carbon] |-0.5370 |-12.3514
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774
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 =5.268e-007
5. log Pow calculation for component MW 540, present for ca 12.9% (w/w) in Hatcol 1510:
SMILES : CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCC
CHEM : TMP tri-ester, 2xC8 acids, 1xC10 acids
MOL FOR: C32 H60 O6
MOL WT : 540.83
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851
Frag | 24 | -CH2- [aliphatic carbon] |-0.5370 |-12.8885
Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774
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 =5.4083e-007
Description of key information
Based on read-across to closely related structural analogues and QSAR estimation, the substance is considered to be insoluble in water.
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
Based on structural features, the water solubility of the substance at 25 degr C was calculated to be < 1.1x10-5 mg/L using EPISuite 4.11 (estimation with WATERNT Program (v1.01)). Closely related structural analogues are slightly soluble or insoluble in water: CAS 11138-60-6 has a water solubility of 0.3 mg/L and CAS 78-16-0 has a water solubility of 0.05 mg/L (EU Method A.6.).
The substance is therefore considered to be insoluble in water.
A report justifying the read-across approach is included in IUCLID Chapter 13.
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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