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Physical & Chemical properties

Water solubility

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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:
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:
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 (present at >5%) followed by the determination of an overall weighted average using the mole fractions.
Key result
Water solubility:
ca. 7 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. 156 mg/L
Conc. based on:
test mat.
Temp.:
25 °C
Remarks on result:
other: Weighted average water solubility estimation using WATERNT v1.02

Results

Constituent (acronyms)

Boundary composition (% w/w)

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

WSKOWWIN v.1.43 (mg/L)

WSKOWWIN * xi

Domain evaluation [1]

WATERNT v.1.02 (mg/L)

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

2.38E+01

3.35E+00

ID (MW and Log Kow)

6.98E+01

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)

Weighted average (WA)

 

 

 

7 mg/L

 

 

156 mg/L

 


[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.

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      

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      
Conclusions:
Using WSKOWWIN and WATERNT QSAR models, the respective weighted average water solubility value for the test substance was calculated as 7 mg/L and 156 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 (present at >5%) 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 7 mg/L and 156 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 moderate 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.

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:
156 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 at25°C; weighted average:7 mg/L at 25°C.

WATERNT v.1.02: WS range:1.29E-06 to 2.82E+05 mg/L at25°C; weighted average:156 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, which in this case is closer to the observed experimental WS value as well as the solubilities observed in ecotox studies, has been considered further for hazard as well as risk assessment.

As a conservative approach, the higher weighted average value of 156 mg/L at 25°C has been considered further for risk assessment.