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Registration Dossier
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EC number: 830-217-3 | CAS number: 1393932-71-2
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:
- 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Deviations:
- no
- GLP compliance:
- no
- Type of method:
- other: Reversed-phase HPLC column (adapted method)
- Key result
- Water solubility:
- ca. 15 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: The analysis of the results indicated that the test substance is slightly soluble in water.
- Details on results:
- Refer to the 'attached background material' for details.
- Conclusions:
- Under the study conditions, the water solubility of di-TMPTTA at 25⁰C was 15 mg/L.
- Executive summary:
A study was conducted to determine the water solubility of di-TMPTTA according to OECD Guideline 105. Under the study conditions, the water solubility of the test substance at 25⁰C was 15 mg/L. Hence, it was considered to be slightly soluble (Jeuniaux, 2012).
- 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 ''attached background material section' for QPRF.
- 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 the number of acrylates TMP backbone as well as adduct formation) water solubility values were predicted for the individual constituents followed by the determination of an overall weighted average using the mole fractions.
- Key result
- Water solubility:
- ca. 63 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average water solubility estimation using WSKOWWIN v1.43
- Key result
- Water solubility:
- ca. 5 246 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- Remarks on result:
- other: Weighted average water solubility estimation using WATERNT v1.02
- Conclusions:
- Using WSKOWWIN and WATERNT QSAR models, the respective weighted average water solubility value for the test substance was calculated as 63 mg/L and 5246 mg/L (US EPA, 2018).
- Executive summary:
The water solubility values for the test substance were estimated using the WSKOWIN v1.43 and WATERNT v1.02 programs (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) water solubility values were predicted for the individual constituents followed by the determination of an overall weighted average using the mole fractions. 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 ranged from 1.52E-12 to 3142 mg/L according to WSKOWWIN v.1.43 and from 1.29E-6 to 2.82E+5 mg/L according to WATERNT v1.02 QSAR model. The respective weighted average water solubility value for the test substance was calculated as 63 mg/L and 5246 mg/L (US EPA, 2018). Overall, based on the weighted average or mean calculated values, the test substance can be considered to have overall low to high water solubility. The estimates from WSKOWIN v1.43 as well as WATERNT v1.02 models are considered to be less accurate or reliable with restriction, as they do not completely fall within the applicability domain.
Referenceopen allclose all
Results
Constituent (acronyms) |
Boundary composition (% w/w)* |
Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) |
WSKOWWIN |
WSKOWWIN * xi |
Domain evaluation(1) |
WATERNT |
WATERNT *xi |
Domain evaluation(2) |
di-TMPTTA |
20-70 |
0.54 |
2.32E-01 |
1.24E-01 |
ID (MW and Log Kow) |
1.07E+00 |
5.72E-01 |
ID (MW and Mol fragments) |
dimer di-TMPTA + di-TMPTTA |
0-15 |
0.08 |
1.24E-06 |
9.81E-08 |
OD - MW and ID - Log Kow |
5.32E-05 |
4.22E-06 |
OD (MW and Mol fragments) |
di-TMPTA |
2-40 |
0.14 |
23.78 |
3.35E+00 |
ID (MW and Log Kow) |
69.80 |
9.84E+00 |
ID - MW and OD - Mol fragments |
di-TMPTTA + AA |
0-15 |
0.11 |
7.51E-02 |
8.10E-03 |
ID (MW and Log Kow) |
3.91E-01 |
4.22E-02 |
ID (MW and Mol fragments) |
dimer di-TMPTA + di-TMPTA |
0-12 |
0.04 |
1.35E-04 |
4.75E-06 |
OD - MW and ID - Log Kow |
3.69E-03 |
1.30E-04 |
OD (MW and Mol fragments) |
dimer di-TMPTA + di-TMPTTA + AA |
0-10 |
0.03 |
3.75E-07 |
1.15E-08 |
OD - MW and ID - Log Kow |
1.83E-05 |
5.58E-07 |
OD (MW and Mol fragments) |
Trimer AA |
0-10 |
0.02 |
5.14E-12 |
1.16E-13 |
OD (MW and Log Kow) |
1.29E-06 |
2.90E-08 |
OD (MW and Mol fragments) |
di-TMPDA |
0-14 |
0.03 |
103 |
3.35E+00 |
ID (MW and Log Kow) |
4486 |
1.46E+02 |
ID (MW and Mol fragments) |
dimer di-TMPTA + di-TMPDA |
0-10 |
0.02 |
6.28E-04 |
9.47E-06 |
OD - MW and ID - Log Kow |
2.55E-01 |
3.85E-03 |
OD (MW and Mol fragments) |
Trimer AA + AA |
0-5 |
0.01 |
1.52E-12 |
1.84E-14 |
OD (MW and Log Kow) |
1.36E-06 |
1.65E-08 |
OD (MW and Mol fragments) |
di-TMPTA + AA |
0-5 |
0.02 |
7.84 |
1.78E-01 |
ID (MW and Log Kow) |
26.03 |
5.91E-01 |
ID (MW and Mol fragments) |
di-TMPMA |
0-5 |
0.02 |
3142 |
5.69E+01 |
ID (MW and Log Kow) |
281730 |
5.10E+03 |
ID (MW and Mol fragments) |
Weighted average (mg/L) |
|
63 |
|
|
5246 |
|
||
[1] Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds. The min and max MW and log Kow descriptors of the training sets were: MW = Minimum = 27.03 (hydrocyanic acid), Maximum = 627.62 (hexabromobiphenyl); Log Kow = Minimum = -3.89 (aspartic acid); Maximum = 8.27 (decachlorobiphenyl).
[2] Currently there is no universally accepted definition of model domain. However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range of the training set compounds, and/or that have more instances of a given fragment than the maximum for all training set compounds. The min and max MW = 30.30 (formaldehyde) and 627.62 (hexabromobiphenyl) respectively (average = 187.73). The number of instances of a given fragment was compared with the list provided in Appendix D of the WATERENT help manual of EPISuite.
WATERNT predictions
| WATERINT | |||
| Water Sol (v1.01 est): 1.0675 mg/L | |||
| SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C24 H34 O9 | Domain | ||
| MOL WT : 466.53 | ID | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | |
| Frag | 8 | -CH2- [aliphatic carbon] |-0.5370 | -4.2962 | ID | 14 | |
| Frag | 4 | =CH2 [olefinic carbon] |-0.4789 | -1.9155 | ID | 2 | |
| Frag | 4 | =CH- or =C< [olefinc carbon] |-0.3646 | -1.4584 | ID | 6 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 4 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 2.3030 | ID | 5 | |
| Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -5.6405 | |||
| Water Solubility (mg/L) at 25 dec C = 1.0675 | |||
| Water Sol (v1.01 est): 5.3152e-005 mg/L | |||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC( | |||
| CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C45 H66 O17 | Domain | ||
| MOL WT : 879.02 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 18 | -CH2- [aliphatic carbon] |-0.5370 | -9.6663 | OD | 14 | |
| Frag | 6 | =CH2 [olefinic carbon] |-0.4789 | -2.8733 | OD | 2 | |
| Frag | 6 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.1876 | ID | 6 | |
| Frag | 3 | -O- [oxygen, aliphatic attach] | 1.2746 | 3.8238 | ID | 3 | |
| Frag | 7 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 4.0302 | OD | 5 | |
| Frag | 4 | -tert Carbon [3 or more carbon attach] |-0.5774 | -2.3094 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -10.2185 | |||
| Water Solubility (mg/L) at 25 dec C =5.3152e-005 | |||
| Water Sol (v1.01 est): 69.801 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C21 H32 O8 | Domain | ||
| MOL WT : 412.48 | ID | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | |
| Frag | 8 | -CH2- [aliphatic carbon] |-0.5370 | -4.2962 | ID | 14 | |
| Frag | 3 | =CH2 [olefinic carbon] |-0.4789 | -1.4366 | OD | 2 | |
| Frag | 3 | =CH- or =C< [olefinc carbon] |-0.3646 | -1.0938 | ID | 6 | |
| Frag | 1 | -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012 | ID | 4 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 3 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.7272 | ID | 5 | |
| Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -3.7715 | |||
| Water Solubility (mg/L) at 25 dec C = 69.801 | |||
| Water Sol (v1.01 est): 0.39125 mg/L | |||
| SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C27 H38 O11 | Domain | ||
| MOL WT : 538.60 | ID | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | |
| Frag | 10 | -CH2- [aliphatic carbon] |-0.5370 | -5.3702 | ID | 14 | |
| Frag | 4 | =CH2 [olefinic carbon] |-0.4789 | -1.9155 | OD | 2 | |
| Frag | 4 | =CH- or =C< [olefinc carbon] |-0.3646 | -1.4584 | ID | 6 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 5 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 2.8787 | ID | 5 | |
| Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -6.1388 | |||
| Water Solubility (mg/L) at 25 dec C = 0.39125 | |||
| Water Sol (v1.01 est): 0.0036892 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCOCC(CC)(COCC(CC)(COC( | |||
| =O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C42 H64 O16 | Domain | ||
| MOL WT : 824.97 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 18 | -CH2- [aliphatic carbon] |-0.5370 | -9.6663 | OD | 14 | |
| Frag | 5 | =CH2 [olefinic carbon] |-0.4789 | -2.3944 | OD | 2 | |
| Frag | 5 | =CH- or =C< [olefinc carbon] |-0.3646 | -1.8230 | ID | 6 | |
| Frag | 1 | -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012 | ID | 4 | |
| Frag | 3 | -O- [oxygen, aliphatic attach] | 1.2746 | 3.8238 | ID | 3 | |
| Frag | 6 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 3.4545 | ID | 5 | |
| Frag | 4 | -tert Carbon [3 or more carbon attach] |-0.5774 | -2.3094 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -8.3495 | |||
| Water Solubility (mg/L) at 25 dec C =0.0036892 | |||
| Water Sol (v1.01 est): 1.8258e-005 mg/L | |||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C= | |||
| C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C48 H70 O19 | Domain | ||
| MOL WT : 951.08 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 20 | -CH2- [aliphatic carbon] |-0.5370 |-10.7404 | OD | 14 | |
| Frag | 6 | =CH2 [olefinic carbon] |-0.4789 | -2.8733 | OD | 2 | |
| Frag | 6 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.1876 | ID | 6 | |
| Frag | 3 | -O- [oxygen, aliphatic attach] | 1.2746 | 3.8238 | ID | 3 | |
| Frag | 8 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 4.6060 | OD | 5 | |
| Frag | 4 | -tert Carbon [3 or more carbon attach] |-0.5774 | -2.3094 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -10.7168 | |||
| Water Solubility (mg/L) at 25 dec C =1.8258e-005 | |||
| Water Sol (v1.01 est): 1.2915e-006 mg/L | |||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)CO | |||
| C(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O | |||
| )C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C66 H98 O25 | Domain | ||
| MOL WT : 1291.50 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 6 | -CH3 [aliphatic carbon] |-0.3213 | -1.9276 | ID | 6 | |
| Frag | 28 | -CH2- [aliphatic carbon] |-0.5370 |-15.0365 | OD | 14 | |
| Frag | 8 | =CH2 [olefinic carbon] |-0.4789 | -3.8310 | OD | 2 | |
| Frag | 8 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.9168 | OD | 6 | |
| Frag | 5 | -O- [oxygen, aliphatic attach] | 1.2746 | 6.3730 | OD | 3 | |
| Frag | 10 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 5.7575 | OD | 5 | |
| Frag | 6 | -tert Carbon [3 or more carbon attach] |-0.5774 | -3.4641 | OD | 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 =1.2915e-006 | |||
| Water Sol (v1.01 est): 4485.8 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C18 H30 O7 | Domain | ||
| MOL WT : 358.44 | ID | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | |
| Frag | 8 | -CH2- [aliphatic carbon] |-0.5370 | -4.2962 | ID | 14 | |
| Frag | 2 | =CH2 [olefinic carbon] |-0.4789 | -0.9578 | ID | 2 | |
| Frag | 2 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.7292 | ID | 6 | |
| Frag | 2 | -OH [hydroxy, aliphatic attach] | 1.6012 | 3.2025 | ID | 4 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515 | ID | 5 | |
| Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -1.9026 | |||
| Water Solubility (mg/L) at 25 dec C = 4485.8 | |||
| Water Sol (v1.01 est): 0.25496 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C)C | |||
| OC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C39 H62 O15 | Domain | ||
| MOL WT : 770.92 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 4 | -CH3 [aliphatic carbon] |-0.3213 | -1.2851 | ID | 6 | |
| Frag | 18 | -CH2- [aliphatic carbon] |-0.5370 | -9.6663 | OD | 14 | |
| Frag | 4 | =CH2 [olefinic carbon] |-0.4789 | -1.9155 | OD | 2 | |
| Frag | 4 | =CH- or =C< [olefinc carbon] |-0.3646 | -1.4584 | ID | 6 | |
| Frag | 2 | -OH [hydroxy, aliphatic attach] | 1.6012 | 3.2025 | ID | 4 | |
| Frag | 3 | -O- [oxygen, aliphatic attach] | 1.2746 | 3.8238 | ID | 3 | |
| Frag | 5 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 2.8787 | ID | 5 | |
| Frag | 4 | -tert Carbon [3 or more carbon attach] |-0.5774 | -2.3094 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -6.4805 | |||
| Water Solubility (mg/L) at 25 dec C = 0.25496 | |||
| Water Sol (v1.01 est): 1.3636e-006 mg/L | |||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)CO | |||
| C(=O)C=C)COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C= | |||
| C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C69 H102 O27 | Domain | ||
| MOL WT : 1363.57 | OD | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 6 | -CH3 [aliphatic carbon] |-0.3213 | -1.9276 | ID | 6 | |
| Frag | 30 | -CH2- [aliphatic carbon] |-0.5370 |-16.1106 | OD | 14 | |
| Frag | 8 | =CH2 [olefinic carbon] |-0.4789 | -3.8310 | OD | 2 | |
| Frag | 8 | =CH- or =C< [olefinc carbon] |-0.3646 | -2.9168 | OD | 6 | |
| Frag | 5 | -O- [oxygen, aliphatic attach] | 1.2746 | 6.3730 | OD | 3 | |
| Frag | 11 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 6.3332 | OD | 5 | |
| Frag | 6 | -tert Carbon [3 or more carbon attach] |-0.5774 | -3.4641 | OD | 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 =1.3636e-006 | |||
| Water Sol (v1.01 est): 26.032 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C24 H36 O10 | Domain | ||
| MOL WT : 484.55 | ID | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | |
| Frag | 10 | -CH2- [aliphatic carbon] |-0.5370 | -5.3702 | ID | 14 | |
| Frag | 3 | =CH2 [olefinic carbon] |-0.4789 | -1.4366 | OD | 2 | |
| Frag | 3 | =CH- or =C< [olefinc carbon] |-0.3646 | -1.0938 | ID | 6 | |
| Frag | 1 | -OH [hydroxy, aliphatic attach] | 1.6012 | 1.6012 | ID | 4 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 4 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 2.3030 | ID | 5 | |
| Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -4.2698 | |||
| Water Solubility (mg/L) at 25 dec C = 26.032 | |||
| Water Sol (v1.01 est): 2.8173e+005 mg/L | |||
| SMILES : CCC(CO)(CO)COCC(CC)(CO)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C15 H28 O6 | Domain | ||
| MOL WT : 304.39 | ID | 30.3 | 627.62 |
| -------+-----+--------------------------------------------+----------+--------- | |||
| TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425 | ID | 6 | |
| Frag | 8 | -CH2- [aliphatic carbon] |-0.5370 | -4.2962 | ID | 14 | |
| Frag | 1 | =CH2 [olefinic carbon] |-0.4789 | -0.4789 | ID | 2 | |
| Frag | 1 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.3646 | ID | 6 | |
| Frag | 3 | -OH [hydroxy, aliphatic attach] | 1.6012 | 4.8037 | ID | 4 | |
| Frag | 1 | -O- [oxygen, aliphatic attach] | 1.2746 | 1.2746 | ID | 3 | |
| Frag | 1 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 0.5757 | ID | 5 | |
| Frag | 2 | -tert Carbon [3 or more carbon attach] |-0.5774 | -1.1547 | ID | 4 | |
| Const | | Equation Constant | | 0.2492 | |||
| -------+-----+--------------------------------------------+----------+--------- | |||
| Log Water Sol (moles/L) at 25 dec C = -0.0336 | |||
| Water Solubility (mg/L) at 25 dec C =2.8173e+005 | |||
WSKOWN predictions:
| WSKOW | |||
| Water Sol: 0.2316 mg/L | |||
| SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C24 H34 O9 | Domain | ||
| MOL WT : 466.53 | ID | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 4.34 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 4.34 | |||
| 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) : -6.304 | |||
| Water Solubility at 25 deg C (mg/L): 0.2316 | |||
| Water Sol: 1.236e-006 mg/L | |||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC( | |||
| CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C45 H66 O17 | Domain | ||
| MOL WT : 879.02 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 7.32 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 7.32 | |||
| 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) : -11.852 | |||
| Water Solubility at 25 deg C (mg/L): 1.236e-006 | |||
| Water Sol: 23.78 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C21 H32 O8 | Domain | ||
| MOL WT : 412.48 | ID | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 2.98 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 2.98 | |||
| 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) : -4.239 | |||
| Water Solubility at 25 deg C (mg/L): 23.78 | |||
| Water Sol: 0.07506 mg/L | |||
| SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C27 H38 O11 | Domain | ||
| MOL WT : 538.60 | ID | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 4.37 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 4.37 | |||
| 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) : -6.856 | |||
| Water Solubility at 25 deg C (mg/L): 0.07506 | |||
| Water Sol: 0.0001347 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCOCC(CC)(COCC(CC)(COC( | |||
| =O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C42 H64 O16 | Domain | ||
| MOL WT : 824.97 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 5.96 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 5.96 | |||
| 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) : -9.787 | |||
| Water Solubility at 25 deg C (mg/L): 0.0001347 | |||
| Water Sol: 3.754e-007 mg/L | |||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C= | |||
| C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C48 H70 O19 | Domain | ||
| MOL WT : 951.08 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 7.35 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 7.35 | |||
| 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) : -12.404 | |||
| Water Solubility at 25 deg C (mg/L): 3.754e-007 | |||
| Water Sol: 5.142e-012 mg/L | |||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)CO | |||
| C(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O | |||
| )C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C66 H98 O25 | Domain | ||
| MOL WT : 1291.50 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 10.30 | OD | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 10.30 | |||
| 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) : -17.400 | |||
| Water Solubility at 25 deg C (mg/L): 5.142e-012 | |||
| Water Sol: 103.1 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C18 H30 O7 | Domain | ||
| MOL WT : 358.44 | ID | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 2.02 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 2.02 | |||
| 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) : -3.541 | |||
| Water Solubility at 25 deg C (mg/L): 103.1 | |||
| Water Sol: 0.0006279 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C)C | |||
| OC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C39 H62 O15 | Domain | ||
| MOL WT : 770.92 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 5.00 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 5.00 | |||
| 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) : -9.089 | |||
| Water Solubility at 25 deg C (mg/L): 0.0006279 | |||
| Water Sol: 1.524e-012 mg/L | |||
| SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)CO | |||
| C(=O)C=C)COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C= | |||
| C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C69 H102 O27 | Domain | ||
| MOL WT : 1363.57 | OD | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 10.33 | OD | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 10.33 | |||
| 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) : -17.952 | |||
| Water Solubility at 25 deg C (mg/L): 1.524e-012 | |||
| Water Sol: 7.843 mg/L | |||
| SMILES : CCC(CO)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C24 H36 O10 | Domain | ||
| MOL WT : 484.55 | ID | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 3.01 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 3.01 | |||
| 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) : -4.791 | |||
| Water Solubility at 25 deg C (mg/L): 7.843 | |||
| Water Sol: 3142 mg/L | |||
| SMILES : CCC(CO)(CO)COCC(CC)(CO)COC(=O)C=C | |||
| CHEM : | |||
| MOL FOR: C15 H28 O6 | Domain | ||
| MOL WT : 304.39 | ID | 27.03 | 627.62 |
| ---------------------------------- WSKOW v1.42 Results ------------------------ | |||
| Log Kow (estimated) : 0.66 | ID | -3.89 | 8.27 |
| Log Kow (experimental): not available from database | |||
| Log Kow used by Water solubility estimates: 0.66 | |||
| 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) : -1.986 | |||
| Water Solubility at 25 deg C (mg/L): 3142 | |||
Description of key information
Water solubility was determined according to OECD Guideline 105 (Jeuniaux, 2012) as well as using QSAR models from EPISuite v.4.11 (US EPA, 2018).
Key value for chemical safety assessment
- Water solubility:
- 2 655 mg/L
- at the temperature of:
- 25 °C
Additional information
Experimental value for di-TMPTTA (major constituent):15 mg/L at 25°C
Predicted values (EPI Suite v.4.11):
WSKOWWIN v.1.43: Water solubility (WS) range: 1.52E-12 to 3142 mg/L at 25°C; weighted average: 63 mg/L at 25°C.
WATERNT v.1.02: WS range:1.29E-06 to 2.82E+05 mg/L at25°C; weighted average: 5246 mg/Lat 25°C
The test substance is overall considered to be of low water solubility as evidenced from the experimentally determined water solubility value for the major constituent as well as the ecotox studies (leading to handling the test concentrations as WAFs).
However, in the absence of experimental WS data for all constituents, predicted values were generated to get an idea about the potential WS differences across the different constituents. Based on the predictions, the range of WS values were too wide and the highest values corresponded to two constituents: di-TMPMA and di-TMPDA, both of which are present at very low concentrations (i.e., <5% typical concentrations); therefore these values, even though represent worst case have not been taken forward for risk assessment. Instead the weighted average values, has been considered further for hazard as well as risk assessment.
The respective weighted average water solubility values for the test substance using WSKOWWIN and WATERNT was calculated as 63 mg/L and 5246 mg/L (US EPA, 2018). A mean weighted average value based on both the QSAR models was calculated as 2655 mg/L 25°C.
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.
