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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:
21 Jul 2021 to 01 Mar 2022
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
EC Guideline A.6. Water Solubility. November 16, 2019.
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
OECD Guideline 105. Water Solubility. July 27, 1995.
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7840 (Water Solubility)
Version / remarks:
EPA Product Properties Test Guideline OPPTS 830.7840: Water Solubility: Column Elution Method; Shake Flask Method. March 1998.
Deviations:
no
GLP compliance:
yes (incl. QA statement)
Type of method:
flask method
Specific details on test material used for the study:
No further details specified in the study report.
Key result
Water solubility:
< 2 µg/L
Conc. based on:
other: Based on the four transitions
Loading of aqueous phase:
50 mg/L
Temp.:
20 °C
pH:
> 7.1 - < 8.3
Key result
Water solubility:
< 2 µg/L
Conc. based on:
other: Based on the four transitions
Loading of aqueous phase:
10 mg/L
Temp.:
20 °C
pH:
> 7 - < 7.6
Details on results:
In both main studies, the mean analysed concentrations were In the samples analysed after 24, 48 and 72 hours of steering signal for transition m/z 776.5 → m/z 657.5 was observed. Signal observed was below the lowest calibration point. Based on the estimated concentration it seemed that equilibrium was not reached. Therefore, the steering time was prolonged and samples after 96, 120 and 144 hours were analysed. In these samples response found for a sample analysed after 96 h of steering, for the 10 mg/L loading rate, was above lowest calibration point but still below limit of quantification. For 50 mg/L loading rate, signal observed was below the lowest calibration point. Equilibrium was not reached.
For transition m/z 818.6 → m/z 699.5 signal below lowest calibration point was observed for loading rate of 10 mg/L in the samples after 24 h of steering. In samples prepared at 50 mg/L signal below lowest calibration point was observed for the samples 24, 72, 96 and 120 h steering time without reaching the equilibrium.
For transition 860.6 → m/z 741.5 signal below lowest calibration point was observed for loading rate of 10 mg/L in the samples after 24 h of steering. In samples prepared at 50 mg/L signal below lowest calibration point was observed for the samples 72, 96 and 120 h steering time without reaching the equilibrium.
For transition m/z 888.6 → m/z 769.6 signal below lowest calibration point was observed for loading rate of 10 mg/L in the samples after 48 and 72 h of steering. In samples prepared at 50 mg/L signal below lowest calibration point was observed for the samples 96 and 144 h steering time, without reaching the equilibrium.
For transitions m/z 776.5 → m/z 657.5, m/z 818.6 → m/z 699.5 and m/z 860.6 → m/z 741.5 no test material was detected in the pretreated sample from the blank water mixture after 144 hours of stirring. In the transition m/z 888.6 → m/z 769.6, a small response at the retention time of the test material was detected in the chromatograms of the pretreated sample from the blank water mixture after 144 hours of stirring. This concentration was below the lowest calibration solution (i.e., <0.1 μg/L). It was considered that it has no significant effect on the results of the test samples.

Main study at loading of 10 mg/L – water solubility of the test material

































Stirring time [hours]



Analyzed concentration [mg/L]



pH



m/z 776.5 → m/z 657.5



m/z 818.6 → m/z 699.5



m/z 860.6 → m/z 741.5



m/z 888.6 → m/z 769.6



96


120


144



<LOQ


<LOQ


<LOQ



<LOQ


<LOQ


<LOQ



<LOQ


<LOQ


<LOQ



<LOQ


<LOQ


<LOQ



7.0


7.6


7.6



Mean [mg/L]



<LOQ



<LOQ



<LOQ



<LOQ



 



 


Main study at loading of 50 mg/L – water solubility of the test material

































Stirring time [hours]



Analyzed concentration [mg/L]



pH



m/z 776.5 → m/z 657.5



m/z 818.6 → m/z 699.5



m/z 860.6 → m/z 741.5



m/z 888.6 → m/z 769.6



96


120


144



<LOQ


<LOQ


<LOQ



<LOQ


<LOQ


<LOQ



<LOQ


<LOQ


<LOQ



<LOQ


<LOQ


<LOQ



8.3


7.1


7.4



Mean [mg/L]



<LOQ



<LOQ



<LOQ



<LOQ



 



 


The analytical method was validated for the analysis of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid in water for the following parameters:




































































Validation parameter



Acceptance criteria



Transition



result



Matrix effects


● ISO-medium


 


 


 


● M2-medium



 


±20%



 


m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



 


28 and -3.1% (not pass)


-17 and -1.7% (pass)


13 and -1.2% (pass)


-8.8 and -6.8% (pass)



±20%



m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



-5.0 and -3.2% (pass)


-7.9 and -12% (pass)


-24 and -25% (not pass)


-34 and -29% (not pass)



Specificity



Response < 30% of the limit of quantification



m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



Not peak detected


3.7% (pass)


2.7% (pass)


4.0% (pass)



Calibration curve


● r


 


 


 


● Deviation



 


>0.99



 


m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



 


r = 0.996


r = 0.997


r = 0.995


r = 0.997



≤ 15%



m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



From -12 to 6% max


From -10 to 5% max


From -11 to 11% max


From -11 to 7% max



Accuracy


● 2 μg/L


 


 


 


● 100 μg/L



 


70-120%



 


m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



 


84% (pass)


89% (pass)


84% (pass)


70% (pass)



70-120%



m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



107% (pass)


102% (pass)


97% (pass)


85% (pass)



Repeatability


● 2 μg/L


 


 


 


● 100 μg/L



 


≤ 20%



 


m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



 


3.1% (pass)


5.0% (pass)


2.9% (pass)


5.6% (pass)



≤ 20%



m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



2.4% (pass)


2.9% (pass)


2.3% (pass)


3.2% (pass)



Limit of quantification



Accuracy in the range 70-120% and a repeatability of ≤ 20%



m/z 776.5 → m/z 657.5


m/z 818.6 → m/z 699.5


m/z 860.6 → m/z 741.5


m/z 888.6 → m/z 769.6



2 μg/L


2 μg/L


2 μg/L


2 μg/L



 

Conclusions:
Based on the four transitions (i.e. m/z 776.5 → m/z 657.5, m/z 818.6 → m/z 699.5, m/z 860.6 → m/z 741.5 and m/z 888.6 → m/z 769.6) the water solubility was estimated as lower than 2 μg/L both at a loading rate of 10 mg/L and 50 mg/L.
Executive summary:

The slow-stirring flask method was applied for the determination of the water solubility of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid. As the substance is a UVCB , the method was performed at two different loading rates.


Based on the four transitions (i.e. m/z 776.5 → m/z 657.5, m/z 818.6 → m/z 699.5, m/z 860.6 → m/z 741.5 and m/z 888.6 → m/z 769.6) the water solubility was estimated as lower than 2 μg/L both at a loading rate of 10 mg/L and 50 mg/L.


The pH of the aqueous samples was 7.0 – 7.6 measured at loading rate of 10 mg/L and 7.1 – 8.3 at loading rate of 50 mg/L.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
September 2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction utilising appropriate software EPISuite 4.0 WATERNT Program v 1.01
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
Specific details on test material used for the study:
No further details required
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: dipentaerythritol hexaester with 5xC4, 1xC7; MW 801; pH not considered in calculation
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: dipentaerythritol hexaester with 4xC4, 2xC7; MW 843; pH not considered in calculation
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: dipentaerythritol hexaester with 4xC4, 1xC7, 1xC9; MW 871; pH not considered in calculation
Details on results:
the water solubility was calculated for the three identified components of this UVCB with area % > 10% in the GC-FID chromatogram (see also section 8)

1. water solubility estimation for component MW 801, present for ca 10% (w/w) in Hatcol 1106:

SMILES : CCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCC)COC(=O)CCCC

CHEM  : hexa DiPE with 5xC4 and 1xC7

MOL FOR: C43 H76 O13

MOL WT : 801.08

-------+-----+--------------------------------------------+----------+---------

 TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag | 6 | -CH3   [aliphatic carbon]               |-0.3213  | -1.9276

 Frag | 29 | -CH2-  [aliphatic carbon]               |-0.5370  |-15.5736

 Frag | 1 | -O-    [oxygen, aliphatic attach]       | 1.2746  | 1.2746

 Frag | 6 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 3.4545

 Frag | 2 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -1.1547

 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 =8.0108e-007

2. water solubility estimation for component MW 843, present for ca 10% (w/w) in Hatcol 1106:

SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCC)COC(=O)CCCC

CHEM  : hexa ester DiPE with 4xC5 and 2xC7

MOL FOR: C46 H82 O13

MOL WT : 843.16

-------+-----+--------------------------------------------+----------+---------

 TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag | 6 | -CH3   [aliphatic carbon]               |-0.3213  | -1.9276

 Frag | 32 | -CH2-  [aliphatic carbon]               |-0.5370  |-17.1846

 Frag | 1 | -O-    [oxygen, aliphatic attach]       | 1.2746  | 1.2746

 Frag | 6 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 3.4545

 Frag | 2 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -1.1547

 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 =8.4316e-007

3. water solubility estimation for component MW 871, present for ca 11% (w/w) in Hatcol 1106:

SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCC)(COCC(COC(=O)CCCC)(COC(=O)CCCC)COC(=O)CCCCCCCCC)COC(=O)CCCC

CHEM  : hexaester DiPE with 4xC4, 1xC7, 1xC9

MOL FOR: C48 H86 O13

MOL WT : 871.21

-------+-----+--------------------------------------------+----------+---------

 TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE 

-------+-----+--------------------------------------------+----------+---------

 Frag | 6 | -CH3   [aliphatic carbon]               |-0.3213  | -1.9276

 Frag | 34 | -CH2-  [aliphatic carbon]               |-0.5370  |-18.2587

 Frag | 1 | -O-    [oxygen, aliphatic attach]       | 1.2746  | 1.2746

 Frag | 6 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 3.4545

 Frag | 2 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -1.1547

 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 =8.7121e-007

Conclusions:
Interpretation of results (migrated information): insoluble (< 0.1 mg/L)Based on structural features, the water solubility of the substance at 25 degr C was calculated to be < 8.01x10-7 mg/L using EPISuite 4.0 (estimation with WATERNT Program (v1.01)).
Executive summary:

Interpretation of results (migrated information): insoluble (< 0.1 mg/L)Based on structural features, the water solubility of the substance at 25 degr C was calculated to be < 8.01x10-7 mg/L using EPISuite 4.0 (estimation with WATERNT Program (v1.01)). A further assessment utilising appropriate study approaches is currently underway.

Description of key information

The water solubility of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid (EC # 270-470-1) shall be considered as insoluble in water (< 0.1 mg/L).

Key value for chemical safety assessment

Water solubility:
0.1 mg/L
at the temperature of:
25 °C

Additional information

In order to give an indication of the possible water solubility of substance EC# 270-470-1, this property was calculated for the components in Hatcol 1106 which are present for more than 10 % (w/w) based on GC-FID analysis, i.e. three hexa-esters of dipentaerythrithol with MW of 801, 843 and 871. Calculations were performed using EPI Suite 4.0: The stated values for water solubility (calc) were estimated with WATERNT Program (v1.01).   * = value based on limit of quantification, i.e. limit of water solubility   Calculated water solubility for Hatcol 1106 components > 10% (w/w)   Hexa-ester 5xC4, 1xC7 Hexa-ester 4xC4, 2xC7 Hexa-ester 4x C4, 1x C7, 1x C9 Calculated MW 801 843 871 Estimated water solubility [mg/L] 8.01 E-07 8.43 E-07 8.71 E-07  

The water solubility of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid (EC # 270-470-1) shall be considered as insoluble in water (< 0.1 mg/L).