Linseed oil, ester with pentaerythritol

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From September 12, 2017 to September 25, 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Specific details on test material used for the study:

Substance name: linseed oil, ester with pentaerythritol
Batch no: 16.343.096
Appearance: yellow liquid
Composition: 100% UVCB
Purity: 100% as the substance is an UVCB
Homogeneity: homogeneous
Vapour pressure: unknown
Expiry date 05. Oct. 2017
Storage Room Temperature:(20 ± 5°C), After opening kept under inert gas

Key result

Water solubility:

ca. 7 - ca. 56.9 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

> 5.41 - < 6.58

Details on results:

As solubility was dependent on nominal concentration, no exact value for the solubility of the test substance in water can be stated. The solubility range for the tested nominal con-centration 0.5 - 10 g/L is 7.0 – 56.9 mg/L at 20.0 °C (7.0 – 56.9 * 10-3 kg/m3 in SI units), cor-responding to 0.57 – 1.45 % of the test substance relating to the nominal concentration of the test substance.

Measurements used for calculation of solubility:

Flask	Concentration test substance[mg/L]	Nominal Concentration Test Substance [g/L]	Dissolved Part [%]	pH value
2	7.3	0.5	1.45	5.41
3	7.0	1	0.70	5.60
4	18.9	2.5	0.75	6.04
1A -1C	21.1	5.0	0.60	6.31 – 6.58
5	42.4	7.5	0.57	6.27
6	56.9	10.0	0.57	6.48

Conclusions:

Under the study conditions, water solubility of the test substance was determined in range of 7.0 to 56.9 mg/L at 20.0°C.

Executive summary:

A study was conducted to determine the water solubility of the test substance, using flask method according to OECD Guideline 105 and EU Method A.6.From solubility pre-tests performed under non-GLP conditions, the water solubility was estimated to be below 100 mg/L. Therefore the preliminary test mentioned in the guideline was not performed and a minimum nominal loading rate of 500 mg/L test substance was used. As the test substance is a liquid with a density lower than water, the slow stirring method was used to prevent the formation of emulsions. Sampling at the bottom of the flasks was performed to avoid carryover of the test substance from the surface. In the main test,six different loading rates of the test substance were chosen to study the effect of the loading rate on the measured water solubility: 500, 1000, 2500, 5000, 7500 and 10000 mg/L (nominal). Three flasks 1A - C with the same loading rate (5000 mg/L) were used during equilibration. Seven vessels (blank, flask 1A (for the sampling point 72 h) and flasks 2 – 6) were set onto the magnetic stirrer immediately and stirring was started. After 24 ± 2 h, flask 1B (for the sampling point 48 h) and after further 24 ± 2 h, flask 1C (for the sampling point 24 h) were set on the magnetic stirrer and all flasks were stirred for further 24 ± 2 h at room temperature (20.0 ± 0.5 °C). On day 3, flasks 1A-C were taken from the magnetic stirrer, aliquots were taken out of replicates 1A-C and the concentrations of DOC in the clear aqueous phases were determined via TOC analyser. Because of an upward tendency in the concentrations on days 1, 2 and 3, the test was prolonged and the flask 1A, 1B and 1C were measured, corresponding to values of days 4, 5 and 6. Due to a difference of less than 15 % in the concentrations on days 4 and 6 and no upward tendency in the last three values, the test was finished on day 6. For the final measurement flasks 2-6 were taken from the magnetic stirrer, aliquots were taken out of replicates 2-6 and the concentrations of TOC in the clear aqueous phases were determined via TOC analyser. As solubility was dependent on nominal concentration, no exact value for the solubility of the test substance in water can be stated. The solubility range for the tested nominal concentration is 0.5 - 10 g/L is 7.0 – 56.9 mg/L at 20.0 °C, corresponding to 0.57 – 1.45% of the test substance relating to the nominal concentration of the test substance. Under the study conditions, water solubility of the test substance was determined in range of 7.0 to 56.9 mg/L at 20.0°C (Johannes, 2018).

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.

Key result

Water solubility:

ca. 0.135 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: Weighted average water solubility estimation using WSKOWWIN v1.42

Key result

Water solubility:

ca. 4.064 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Remarks on result:

other: Weighted average water solubility estimation using WATERNT v1.01

QSAR full test results

(A) WSKOWWIN v1.42

Chemical names	SMILES	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	WSKOW	WSKOW *xi	Wskow domain evaluation
Fatty acids C16-18 and C18-unsatd. pentaerythritol diesters	CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC	0.084963	3.90E-10	3.31E-11	OD- molecular weight, Log Kow
Fatty acids C16-18 and C18-unsatd. Pentaerythritol triesters	CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC	0.023379	3.06E-18	7.15E-20	OD- molecular weight, Log Kow
Fatty acids C18 and C18-unsatd. pentaerythritol monoesters	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO	0.075580	9.96E-03	7.53E-04	ID - molecular weight, log Kow
Fatty acids C18 and C18-unsatd. pentaerythritol diesters	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC	0.117890	5.80E-11	6.84E-12	OD- molecular weight, Log Kow
Fatty acids C18 and C18-unsatd. pentaerythritol triesters	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC	0.097370	4.50E-19	4.38E-20	OD- molecular weight, Log Kow
Fatty acids C16-18 and C18-unsatd. glycerol diesters	CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC	0.095848	2.07E-08	1.98E-09	ID - molecular weight, OD - log Kow
Fatty acids C18 and C18-unsatd. glycerol monoesters	CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO	0.277132	4.84E-01	1.34E-01	ID - molecular weight, log Kow
Fatty acids C18 and C18-unsatd. glycerol diesters	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC	0.213756	3.09E-09	6.60E-10	ID - molecular weight, OD - log Kow
Fatty acids C18 and C18-unsatd. glycerol triesters	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC	0.014082	1.07E-18	1.50E-20	OD- molecular weight, Log Kow
				0.134773

ID - In domain, MW - Molecular weight

WSKOW
Water Sol: 3.897e-010 mg/L
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C39 H70 O6		Molecular weight
MOL WT : 634.99	OD	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 13.33
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 13.33	OD	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -15.212
Water Solubility at 25 deg C (mg/L): 3.897e-010
Water Sol: 3.059e-018 mg/L
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCC
C=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C57 H100 O7		Molecular weight
MOL WT : 897.43	OD	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 21.36
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 21.36	OD	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
Alcohol, aliphatic   0.510
Log Water Solubility (in moles/L) : -23.467
Water Solubility at 25 deg C (mg/L): 3.059e-018
Water Sol: 0.009957 mg/L
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO
CHEM  :	Domain evaluation
MOL FOR: C23 H40 O5		Molecular weight
MOL WT : 396.57	ID	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 6.45
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 6.45	ID	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -7.600
Water Solubility at 25 deg C (mg/L): 0.009957
Water Sol: 5.8e-011 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C41 H72 O6		Molecular weight
MOL WT : 661.03	OD	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 14.10
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 14.10	OD	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -16.057
Water Solubility at 25 deg C (mg/L): 5.8e-011
Water Sol: 4.501e-019 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCC
CCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C59 H102 O7		Molecular weight
MOL WT : 923.47	OD	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 22.13
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 22.13	OD	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
Alcohol, aliphatic   0.510
Log Water Solubility (in moles/L) : -24.312
Water Solubility at 25 deg C (mg/L): 4.501e-019
Water Sol: 2.065e-008 mg/L
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C35 H62 O5		Molecular weight
MOL WT : 562.88	ID	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 12.46
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 12.46	OD	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
Alcohol, aliphatic   0.510
Log Water Solubility (in moles/L) : -13.436
Water Solubility at 25 deg C (mg/L): 2.065e-008
Water Sol: 0.4836 mg/L
SMILES : CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO
CHEM  :	Domain evaluation
MOL FOR: C19 H32 O4		Molecular weight
MOL WT : 324.46	ID	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.99
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 4.99	ID	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -5.827
Water Solubility at 25 deg C (mg/L): 0.4836
Water Sol: 3.089e-009 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C37 H64 O5		Molecular weight
MOL WT : 588.92	ID	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 13.23
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 13.23	OD	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
Alcohol, aliphatic   0.510
Log Water Solubility (in moles/L) : -14.280
Water Solubility at 25 deg C (mg/L): 3.089e-009
Water Sol: 1.065e-018 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=C
CC=CCCCCC
CHEM  :	Domain evaluation
MOL FOR: C55 H94 O6		Molecular weight
MOL WT : 851.36	OD	27.03 to 627.62
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 21.66
Log Kow (experimental): not available from database		Log Kow
Log Kow used by Water solubility estimates: 21.66	OD	-3.89	8.27
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s):        Value
--------------------  -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -23.903
Water Solubility at 25 deg C (mg/L): 1.065e-018

(B) WATERNT v1.01

Chemical names	SMILES	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	WATERNT	WATERNT* xi	WATERINT domain evaluation
Fatty acids C16-18 and C18-unsatd. pentaerythritol diesters	CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC	0.084963	6.35E-07	5.40E-08	OD- fragment, molecular weight
Fatty acids C16-18 and C18-unsatd. Pentaerythritol triesters	CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC	0.023379	8.97E-07	2.10E-08	OD- fragment, molecular weight
Fatty acids C18 and C18-unsatd. pentaerythritol monoesters	CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO	0.075580	4.19E+00	3.17E-01	ID- fragments, molecular weight
Fatty acids C18 and C18-unsatd. pentaerythritol diesters	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC	0.117890	6.61E-07	7.79E-08	OD- fragment, molecular weight
Fatty acids C18 and C18-unsatd. pentaerythritol triesters	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCC=CCC	0.097370	9.23E-07	8.99E-08	OD- fragment, molecular weight
Fatty acids C16-18 and C18-unsatd. glycerol diesters	CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC	0.095848	5.63E-07	5.40E-08	ID- Molecular weight, OD- fragments
Fatty acids C18 and C18-unsatd. glycerol monoesters	CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO	0.277132	1.35E+01	3.75E+00	ID- fragments, molecular weight
Fatty acids C18 and C18-unsatd. glycerol diesters	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC	0.213756	5.89E-07	1.26E-07	ID- Molecular weight, OD- fragments
Fatty acids C18 and C18-unsatd. glycerol triesters	CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC	0.014082	8.51E-07	1.20E-08	OD- fragment, molecular weight
				4.063987

ID - In domain, OD - Out domain, MW - Molecular weight

WaterINT
Water Sol (v1.01 est): 6.3499e-007 mg/L
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C39 H70 O6		Molecular weight
MOL WT : 634.99	OD	30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 2 | -CH3   [aliphatic carbon]               |-0.3213  | -0.6425	ID	6
Frag | 28 | -CH2-  [aliphatic carbon]               |-0.5370  |-15.0365	OD	14
Frag | 6 | =CH- or =C< [olefinc carbon]            |-0.3646  | -2.1876	ID	6
Frag | 2 | -OH    [hydroxy, aliphatic attach]      | 1.6012  | 3.2025	ID	4
Frag | 2 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.1515	ID	5
Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774	ID	4
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =6.3499e-007
Water Sol (v1.01 est): 8.9743e-007 mg/L
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCC
C=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C57 H100 O7		Molecular weight
MOL WT : 897.43	OD	30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 3 | -CH3   [aliphatic carbon]               |-0.3213  | -0.9638		ID	6
Frag | 40 | -CH2-  [aliphatic carbon]               |-0.5370  |-21.4808		OD	14
Frag | 10 | =CH- or =C< [olefinc carbon]            |-0.3646  | -3.6460		OD	6
Frag | 1 | -OH    [hydroxy, aliphatic attach]      | 1.6012  | 1.6012		ID	4
Frag | 3 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.7272		ID	5
Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774		ID	4
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =8.9743e-007
Water Sol (v1.01 est): 4.1928 mg/L
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)(CO)CO
CHEM  :	Domain evaluation
MOL FOR: C23 H40 O5		Molecular weight
MOL WT : 396.57	ID	30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 1 | -CH3   [aliphatic carbon]               |-0.3213  | -0.3213		ID	6
Frag | 14 | -CH2-  [aliphatic carbon]               |-0.5370  | -7.5183		ID	14
Frag | 6 | =CH- or =C< [olefinc carbon]            |-0.3646  | -2.1876		ID	6
Frag | 3 | -OH    [hydroxy, aliphatic attach]      | 1.6012  | 4.8037		ID	4
Frag | 1 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 0.5757		ID	5
Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774		ID	4
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C =  -4.9758
Water Solubility (mg/L) at 25 dec C =  4.1928
Water Sol (v1.01 est): 6.6103e-007 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C41 H72 O6		Molecular weight
MOL WT : 661.03	OD	30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 2 | -CH3   [aliphatic carbon]               |-0.3213  | -0.6425		ID	6
Frag | 28 | -CH2-  [aliphatic carbon]               |-0.5370  |-15.0365		OD	14
Frag | 8 | =CH- or =C< [olefinc carbon]            |-0.3646  | -2.9168		OD	6
Frag | 2 | -OH    [hydroxy, aliphatic attach]      | 1.6012  | 3.2025		ID	4
Frag | 2 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.1515		ID	5
Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774		ID	4
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =6.6103e-007
Water Sol (v1.01 est): 9.2347e-007 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCC
CCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C59 H102 O7		Molecular weight
MOL WT : 923.47	OD	30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 3 | -CH3   [aliphatic carbon]               |-0.3213  | -0.9638		ID	6
Frag | 40 | -CH2-  [aliphatic carbon]               |-0.5370  |-21.4808		OD	14
Frag | 12 | =CH- or =C< [olefinc carbon]            |-0.3646  | -4.3752		OD	6
Frag | 1 | -OH    [hydroxy, aliphatic attach]      | 1.6012  | 1.6012		ID	4
Frag | 3 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.7272		ID	5
Frag | 1 | -tert Carbon [3 or more carbon attach]  |-0.5774  | -0.5774		ID	4
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =9.2347e-007
Water Sol (v1.01 est): 5.6288e-007 mg/L
SMILES : CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C35 H62 O5		Molecular weight
MOL WT : 562.88	ID	30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 2 | -CH3   [aliphatic carbon]               |-0.3213  | -0.6425		ID	6
Frag | 24 | -CH2-  [aliphatic carbon]               |-0.5370  |-12.8885		OD	14
Frag | 1 | -CH    [aliphatic carbon]               |-0.5285  | -0.5285		ID	6
Frag | 6 | =CH- or =C< [olefinc carbon]            |-0.3646  | -2.1876		ID	6
Frag | 1 | -OH    [hydroxy, aliphatic attach]      | 1.6012  | 1.6012		ID	4
Frag | 2 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.1515		ID	5
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =5.6288e-007
Water Sol (v1.01 est): 13.521 mg/L
SMILES : CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO
CHEM  :	Domain evaluation
MOL FOR: C19 H32 O4			Molecular weight
MOL WT : 324.46	ID		30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 1 | -CH3   [aliphatic carbon]               |-0.3213  | -0.3213		ID	6
Frag | 10 | -CH2-  [aliphatic carbon]               |-0.5370  | -5.3702		ID	14
Frag | 1 | -CH    [aliphatic carbon]               |-0.5285  | -0.5285		ID	6
Frag | 6 | =CH- or =C< [olefinc carbon]            |-0.3646  | -2.1876		ID	6
Frag | 2 | -OH    [hydroxy, aliphatic attach]      | 1.6012  | 3.2025		ID	4
Frag | 1 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 0.5757		ID	5
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C =  -4.3801
Water Solubility (mg/L) at 25 dec C =  13.521
Water Sol (v1.01 est): 5.8892e-007 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCC=CCC=CCC
CHEM  :	Domain evaluation
MOL FOR: C37 H64 O5			Molecular weight
MOL WT : 588.92	ID		30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 2 | -CH3   [aliphatic carbon]               |-0.3213  | -0.6425		ID	6
Frag | 24 | -CH2-  [aliphatic carbon]               |-0.5370  |-12.8885		OD	14
Frag | 1 | -CH    [aliphatic carbon]               |-0.5285  | -0.5285		ID	6
Frag | 8 | =CH- or =C< [olefinc carbon]            |-0.3646  | -2.9168		OD	6
Frag | 1 | -OH    [hydroxy, aliphatic attach]      | 1.6012  | 1.6012		ID	4
Frag | 2 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.1515		ID	5
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =5.8892e-007
Water Sol (v1.01 est): 8.5136e-007 mg/L
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=C
CC=CCCCCC
CHEM  :	Domain evaluation
MOL FOR: C55 H94 O6			Molecular weight
MOL WT : 851.36	OD		30.30 - 627.62
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM |   WATER SOLUBILITY FRAGMENT DESCRIPTION  | COEFF  | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 3 | -CH3   [aliphatic carbon]               |-0.3213  | -0.9638		ID	6
Frag | 36 | -CH2-  [aliphatic carbon]               |-0.5370  |-19.3327		OD	14
Frag | 1 | -CH    [aliphatic carbon]               |-0.5285  | -0.5285		ID	6
Frag | 12 | =CH- or =C< [olefinc carbon]            |-0.3646  | -4.3752		OD	6
Frag | 3 | -C(=O)O [ester, aliphatic attach]       | 0.5757  | 1.7272		ID	5
Const |    | Equation Constant                        |         | 0.2492
-------+-----+--------------------------------------------+----------+---------
NOTE |    | Minimum Solubility (log S = -12.00) Applied!        |
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -12.0000
Water Solubility (mg/L) at 25 dec C =8.5136e-007

Conclusions:

The estimated weighted average water solubility values of the test substance were calculated to be 0.134773352 and 4.063986793 mg/L, in WSKOWIN v1.42 and WATERNT v1.01 models, respectively

Executive summary:

The water solubility values for the test substance were estimated using the WSKOWIN v1.42 and WATERNT v1.01 programs (EPI Suite v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the partition coefficient estimation for the individual constituents. The estimated water solubility values for the constituents ranges from 4.50E-19 to 4.84E-01 mg/L and 5.63E-07 to 1.35E+01 mg/L in WSKOWIN v1.42 and WATERNT v1.01 models, respectively. The estimated weighted average water solubility values of the test substance were calculated to be 0.134773352 and 4.063986793 mg/L, in WSKOWIN v1.42 and WATERNT v1.01 models, respectively (US EPA, 2018). The estimates for the major constituents from WSKOWIN v1.42 and WATERNT v1.01 models are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

Description of key information

The water solubility of the test substance was determined experimentally using the flask method according to OECD Guideline 105 and EU Method A.6 (Johannes, 2018) and with the WSKOWIN v1.42 and WATERNT v1.01 programs of EPI Suite v4.11 (US EPA, 2018).

Key value for chemical safety assessment

Water solubility:

4.06 mg/L

at the temperature of:

25 °C

Additional information

- Experimental water solubility = 7.0 to 56.9 mg/L at 20.0° (flask method). Considering the composition of the test substance, the measured values are suspected to be influenced by the presence of free glycerine, which is completely miscible in water.

- Weighted average QSAR based water solubility = 0.135 mg/L (WSKOWIN v1.42) and 4.06 mg/L (WATERNT v1.01) (EPI Suite v.4.11) (US EPA, 2018). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.

- Experimental water solubility of analogues: PE water solubility value < 0.005 mg/L (ECHA REACH dossier CAS: 85186 -72 -7) and GE water solubility < 6.6 mg/L (ECHA REACH dossier: CAS: 68002 -71 -1).

Overall, based on the above information, the test substance can be considered to have very low water solubility. Due to the probable influence of glycerin in the experimental study, and as worst case, the higher QSAR based value has been considered further for hazard/risk assessment.