Pentaerythritol, mixed esters with linear and branched fatty acids

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:

May 09 - June 10, 2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

no

Type of method:

column elution method

Key result

Water solubility:

> 0.09 - < 10.65 µg/L

Temp.:

20 °C

pH:

6.3

After substraction of the blank value:

Flow rate [mL/h]	Fraction No.	Volume of combined fractions [mL]	IS [µg/L]	Solubility of test item [µg/L]
				Peak 1	Peak 2	Peak 3
12.5	1 (1-2)	20	107.91	10.27	10.65	10.13
	2 (3-4)	20	107.91	7.52	7.04	7.06
	3 (5-6)	20	107.91	1.63	1.88	1.68
	4 (7-8)	20	107.91	6.66	6.89	6.91
	5 (9-10)	20	107.91	0.87	1.32	1.15
	6 (11-12)	20	107.91	0.69	0.60	0.68
	7 (13-14)	20	107.91	2.56	1.97	1.59
	8 (15-16)	20	107.91	2.18	2.06	1.96
6.25	1 (1-2)	20	107.91	3.31	2.87	3.07
	2 (3-4)	20	107.91	2.50	1.98	1.90
	3 (5-6)	20	107.91	8.23	7.85	8.07
	4 (7-8)	20	107.91	7.98	7.51	7.88
	5 (9-10)	20	107.91	1.56	0.98	0.85
	6 (11-12)	20	107.91	0.36	0.24	0.09
	7 (13-14)	20	107.91	4.89	5.38	4.68
	8 (15-16)	20	107.91	4.25	4.12	3.86

Determination of the water solubility of the test item at flow rates of 12.5 mL/h yielded values in a range 6.92 - 16.50 µg/L (Comp. 1), 7.20 - 17.25 µg/L (Comp. 2) and 7.24 - 16.69µg/L (Comp. 3)

A flow rate of 6.25 mL/h yielded values in a range 6.59 - 14.46 µg/L (Comp. 1), 8.64 - 14.45 µg/L (Comp. 2) and 6.65 - 14.63 µg/L (Comp.3). In contradiction to the OECD Guideline 105 the concentrations differ by more than +-30% and no concentration plateau is reached. For this reason the column elution experiment was repeated to exclude the possibility of an experimental error. The result was confirmed by these experiments, again, no concntration plateau could be achieved. This is, however, due to the low solubility and the three main components of the test item. Therefore, a larger difference has to be regarded acceptable.

The WS was determined at 20 °C. The pH value of the collected aqueous fractions was 6.3.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07 June-28 July 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: GLP guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

GLP compliance:

yes (incl. QA statement)

Type of method:

column elution method

Water solubility:

< 6 µg/L

Temp.:

20 °C

pH:

7.6 - 7.7

Stock solutions

Stock solutions of the test substance were prepared in acetonitrile at concentrations of 2470 ‑ 3950 mg/L.

Calibration solutions

Calibration solutions in the concentration range of 3 – 700 µg/L were prepared from two stock solutions. The end solution of the calibration solutions was 50/50 (v/v) acetonitrile/water.

Calibration solutions were injected in duplicate. Test samples were analysed by single injection.

Calibration curves were constructed using six concentrations. For each concentration, two responses were used. Linear regression analysis was performed using the least squares method with a 1/concentration²weighting factor. The coefficient of correlation (r) was > 0.99 for each curve.

Main study - water solubility of the test substance

Flow rate [ml/h]	Sample no.	Concentration analysed					pH
		Individual [µg/L]	Mean^1 [µg/L]	CV [%]	Mean^2 [µg/L]	MD^3 [%]
24	1	6.11	6.07	12			7.8
	2	5.97
	3	5.69^4
	4	4.62^4
	5	11.6^5
	6	7.14
	7	7.02
	8	5.66
	9	6.33
	10	6.04
12	1	<6.00	<6.00	n.a.			7.7
	2	<6.00
	3	<6.00
	4	<6.00
	5	<6.00
	6	<6.00
	7	<6.00
	8	<6.00
	9	12.4^5
	10	<6.00
6	1	<6.00	<6.00	n.a.	<6.00	n.a.	7.6
	2	<6.00
	3	<6.00
	4	<6.00
	5	<6.00
	6	<6.00
	7	<6.00
	8	<6.00
	9	<6.00
	10	<6.00

Reference 3

Endpoint:

water solubility

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Study period:

May 09 - June 10, 2016

Reason / purpose for cross-reference:

read-across source

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

no

Type of method:

column elution method

Key result

Water solubility:

> 0.09 - < 10.65 µg/L

Temp.:

20 °C

pH:

6.3

After substraction of the blank value:

Flow rate [mL/h]	Fraction No.	Volume of combined fractions [mL]	IS [µg/L]	Solubility of test item [µg/L]
				Peak 1	Peak 2	Peak 3
12.5	1 (1-2)	20	107.91	10.27	10.65	10.13
	2 (3-4)	20	107.91	7.52	7.04	7.06
	3 (5-6)	20	107.91	1.63	1.88	1.68
	4 (7-8)	20	107.91	6.66	6.89	6.91
	5 (9-10)	20	107.91	0.87	1.32	1.15
	6 (11-12)	20	107.91	0.69	0.60	0.68
	7 (13-14)	20	107.91	2.56	1.97	1.59
	8 (15-16)	20	107.91	2.18	2.06	1.96
6.25	1 (1-2)	20	107.91	3.31	2.87	3.07
	2 (3-4)	20	107.91	2.50	1.98	1.90
	3 (5-6)	20	107.91	8.23	7.85	8.07
	4 (7-8)	20	107.91	7.98	7.51	7.88
	5 (9-10)	20	107.91	1.56	0.98	0.85
	6 (11-12)	20	107.91	0.36	0.24	0.09
	7 (13-14)	20	107.91	4.89	5.38	4.68
	8 (15-16)	20	107.91	4.25	4.12	3.86

Determination of the water solubility of the test item at flow rates of 12.5 mL/h yielded values in a range 6.92 - 16.50 µg/L (Comp. 1), 7.20 - 17.25 µg/L (Comp. 2) and 7.24 - 16.69µg/L (Comp. 3)

A flow rate of 6.25 mL/h yielded values in a range 6.59 - 14.46 µg/L (Comp. 1), 8.64 - 14.45 µg/L (Comp. 2) and 6.65 - 14.63 µg/L (Comp.3). In contradiction to the OECD Guideline 105 the concentrations differ by more than +-30% and no concentration plateau is reached. For this reason the column elution experiment was repeated to exclude the possibility of an experimental error. The result was confirmed by these experiments, again, no concntration plateau could be achieved. This is, however, due to the low solubility and the three main components of the test item. Therefore, a larger difference has to be regarded acceptable.

The WS was determined at 20 °C. The pH value of the collected aqueous fractions was 6.3.

Reference 4

Endpoint:

water solubility

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Study period:

07 June-28 July 2012

Reason / purpose for cross-reference:

read-across source

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

GLP compliance:

yes (incl. QA statement)

Type of method:

column elution method

Water solubility:

< 6 µg/L

Temp.:

20 °C

pH:

7.6 - 7.7

Stock solutions

Stock solutions of the test substance were prepared in acetonitrile at concentrations of 2470 ‑ 3950 mg/L.

Calibration solutions

Calibration solutions in the concentration range of 3 – 700 µg/L were prepared from two stock solutions. The end solution of the calibration solutions was 50/50 (v/v) acetonitrile/water.

Calibration solutions were injected in duplicate. Test samples were analysed by single injection.

Calibration curves were constructed using six concentrations. For each concentration, two responses were used. Linear regression analysis was performed using the least squares method with a 1/concentration²weighting factor. The coefficient of correlation (r) was > 0.99 for each curve.

Main study - water solubility of the test substance

Flow rate [ml/h]	Sample no.	Concentration analysed					pH
		Individual [µg/L]	Mean^1 [µg/L]	CV [%]	Mean^2 [µg/L]	MD^3 [%]
24	1	6.11	6.07	12			7.8
	2	5.97
	3	5.69^4
	4	4.62^4
	5	11.6^5
	6	7.14
	7	7.02
	8	5.66
	9	6.33
	10	6.04
12	1	<6.00	<6.00	n.a.			7.7
	2	<6.00
	3	<6.00
	4	<6.00
	5	<6.00
	6	<6.00
	7	<6.00
	8	<6.00
	9	12.4^5
	10	<6.00
6	1	<6.00	<6.00	n.a.	<6.00	n.a.	7.6
	2	<6.00
	3	<6.00
	4	<6.00
	5	<6.00
	6	<6.00
	7	<6.00
	8	<6.00
	9	<6.00
	10	<6.00

Description of key information

The water solubility of this substance was deduced from a combination of (Q)SAR data for representative range of constituents and the measurements of similar substances including: pentaerythritol, mixed esters with C7-C9 fatty acids (CAS RN 1078141-95-3) which includes both branched and linear esters and Fatty acids, C5-9 tetraesters with pentaerythritol(CAS RN 67762-53-2). Calculations using EPI Suite 4.11 (WSKOW v1.42 and WATERNT Program v1.01) for constituents of target substance estimate the substance to be insoluble at 25°C (< 0.01 mg/L). The water solubility for supporting analog substance was determined to be <6 µg/L at 20 °C and for the last (pentaerythritol, mixed esters with C7-C9 fatty acids) was measured as > 0.09 µg/L to <10.65 µg/L. For analogue substances with the same structural backbone, water solubility is a property where increasing chain length leads to decreasing solubility. Therefore, the water solubility can be deduced to be <0.01 mg/L at 20 °C.

Key value for chemical safety assessment

Water solubility:

0.01 mg/L

at the temperature of:

20 °C