Fatty acids, C6-12, mixed tetraesters with heptanoic acid, pentaerythritol, 3,5,5-trimethylhexanoic acid and valeric acid

Water solubility

Link to relevant study record(s)

Reference

Reference 1

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: information relating to concenttration, incubation, pH are not available - QSAR

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: information relating to concenttration, incubation, pH are not available - QSAR

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Reference 3

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Water solubility:

0.006 mg/L

Temp.:

25 °C

Remarks on result:

other: information relating to concenttration, incubation, pH are not available - QSAR

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 4

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Water solubility:

0.002 mg/L

Temp.:

25 °C

Remarks on result:

other: information relating to concenttration, incubation, pH are not available - QSAR

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Reference 5

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: information relating to concenttration, incubation, pH are not available - QSAR

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Reference 6

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 and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

Valid QSAR model

Principles of method if other than guideline:

Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

GLP compliance:

no

Type of method:

other: QSAR

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: information relating to concenttration, incubation, pH are not available - QSAR

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Reference 7

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

13-Aug-2003 to 22-Aug-2003

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Guideline study with acceptable restrictions.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

yes

Type of method:

flask method

Key result

Water solubility:

< 0 g/L

Temp.:

19.8 °C

pH:

8.1

Results

 

Procedural recoveries

 

Table 1: Procedural recoveries based on peak 1

Date of preparation (dd-mm-yy)	Concentration nominal (mg/l)	Concentration nominal corrected^1 (mg/l)	Concentration analysed^2 (mg/l)	Recovery (%)	Mean recovery (%)
21-08-03	0.990	1.11	1.09	98	98
			1.13	101
			1.07	96

 ¹Nominal concentration corrected for the measured test substance content of the spiking solution (in acetone).

²Sum of three extraction steps

 

Table 2: Procedural recoveries based on peak 2

Date of preparation (dd-mm-yy)	Concentration nominal (mg/l)	Concentration nominal corrected^1 (mg/l)	Concentration analysed^2 (mg/l)	Recovery (%)	Mean recovery (%)
21-08-03	0.990	1.08	0.926	85	93
			1.04	96
			1.07	99

 ¹Nominal concentration corrected for the measured test substance content of the spiking solution (in acetone).

²Sum of three extraction steps

 

Table 3: Procedural recoveries based on peak 3

Date of preparation (dd-mm-yy)	Concentration nominal (mg/l)	Concentration nominal corrected^1 (mg/l)	Concentration analysed^2 (mg/l)	Recovery (%)	Mean recovery (%)
21-08-03	0.990	1.05	0.890	85	92
			0.968	92
			1.03	98

 ¹Nominal concentration corrected for the measured test substance content of the spiking solution (in acetone).

²Sum of three extraction steps

These results show that the analysis was performed correctly. Recoveries were all between 70% and 110%.

 

Summary of results of preliminary test

Test substance was stirred with double distilled water for 8 days at 19.8 +/- 0.7 °C (nominal concentration was 1.68 mg/l). The concentration of [trade name], based on peak 1, in the supernatant after two and three successive times of centrifugation (3500 g, 5 min. and 20 °C) was < 0.1 mg/l.

 

The measured pH after three successive times of centrifugation was 8.1.

 

Based on visual inspection, a super saturation was still observed. Based on peak 1, a decreasing test substance concentration with an increased number of centrifugation was observed. Therefore, the water solubility is reported as < 0.113 mg/l, ie. the highest apparent solubility based on any of the peaks. For the purposes of this study, this value is considered to be sufficiently accurate.

 

Conclusion

The water solubility of [trade name] at 19.8 °C +/- 0.7 °C is < 1.13 x 10^-4g/l

Reference 8

Endpoint:

water solubility

Type of information:

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

Remarks:

7 substances available for read across

Adequacy of study:

weight of evidence

Justification for type of information:

see the attached justification in section 13 for the full details.

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Key result

Water solubility:

< 0 g/L

Temp.:

20 °C

pH:

7

Remarks on result:

other:

Remarks:

Hatcol 3331

Key result

Water solubility:

< 0 g/L

Temp.:

20 °C

pH:

7.4

Remarks on result:

other: Hatcol 3344

Key result

Water solubility:

< 0 g/L

Temp.:

20 °C

pH:

>= 7.5 - <= 8.2

Remarks on result:

other: Hatcol 5236

Key result

Water solubility:

0.002 mg/L

Temp.:

25 °C

Remarks on result:

other: C5FA tetraester WSKOWWIN

Key result

Water solubility:

0.006 mg/L

Temp.:

25 °C

Remarks on result:

other: C5FA tetraester WSLPWWIN

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: C9ISO FA tetraester WSKOWWIN

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: C9iso FA tetraester WATERNT

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: C10 FA tetraester WSKOWWIN

Key result

Water solubility:

0 mg/L

Temp.:

25 °C

Remarks on result:

other: C10 FA tetraester WATERNT

Key result

Water solubility:

< 0 g/L

Temp.:

19.8 °C

pH:

8.1

Remarks on result:

other: Pentaerythritol tetraesters of n-C5, n-C7, n-C8, i-C9 and n-C10 fatty acids

Conclusions:

The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of water solubility. The water solubility for the substance based on the mean of the information available is deemed to be 8.50E-04 mg/L

Reference 9

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

26 February 2003 to 06 March 2003

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Principles of method if other than guideline:

In a preliminary test, the water solubility of Hatcol 3331 was determined to be < 2.0E-04 g/l. The column elution method could not be performed, because the test substance is a liquid.

GLP compliance:

yes

Other quality assurance:

other: not specified

Type of method:

other: Preliminary test

Key result

Water solubility:

< 0 g/L

Temp.:

20 °C

pH:

7

Remarks on result:

other: information on loading of aquesous phase, concentration and incubation duration are not available

Details on results:

Preliminarv test: Test substance was stirred with double distilled water for 7 days at 20.3 ± 0.8°C (nominal concentration was 3.16 mg/I). The concentration of Hatcol 3331, based on peak 1 as well as peak 2 and peak 3, in the supernatant after three and four successive times of centrifugation (3500 g, 5 min. and 20°C) was << 0.20 mg/l. In all samples, either no peak or a peak close to the noise level was observed. The second extract did not contain any test substance based on peaks 1 and 2 and contained less than 2% of the lowest calibration standard (i.e. 0.20 mg/I) based on peak 3.
The measured pH after four successive times of centrifugation was 7.0.
Based on visual inspection, a super saturation was still observed. Since the analysed concentration was lower than the lowest concentration that can be determined with the developed method (Notox project 364938), the water solubility is reported as <0.20 mg/l.

Conclusions:

Interpretation of results: insoluble (< 0.1 mg/L)
The water solubility of Hatcol 3331 at 20.3 ± 0.8°C is < 2.0E-04 g/l.

Executive summary:

The flask method was used to determine the water solubility of Hatcol 3331 and was based onthe following guidelines:OECD guideline for testing of chemicals no. 105: "Water Solubility", Adopted July 27, 1995. EEC Directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.6: "Water solubility". EEC Publication no. L383, December 1992.

The water solubility of Hatcol 3331 at 20.3 ± 0.8°C is < 2.0x10^-4g/I, the pH was 7.0.

Reference 10

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

13 January 2003 to 07 February 2003

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

yes

Type of method:

other: Prliminary test

Key result

Water solubility:

< 0 g/L

Temp.:

20 °C

pH:

7.4

Remarks on result:

other:

Details on results:

Preliminary test: Test substance was stirred with double distilled water for 7 days at 20.0 ± 0.8°C (nominal concentration was 2.04 mg/l). The concentration of Hatcol 3344 in the supernatant, based on peak 1, was 0.172 and 0.144 mg/l after three and four successive times of centrifugation (3500 g, 5 min. and 20°C) respectively. The concentration of Hatcol 3344 in the supernatant, based on peak 2, was 0.0413 and 0.0403 mg/l after three and four successive times of centrifugation (3500g, 5 min. and 20°C) respectively. Based on these results it was clear that test substance concentration was still decreasing with an increasing number of centrifugation steps. This effect was also observed during NOTOX project 365041.
During method validation (see NOTOX project 364951), a limit of quantification of 0.0998 mg/l was determined. Unfortunately, during this study the lowest calibration point above the limit of quantification that could be obtained was a concentration of 0.20 mg/l.
Based on the results and the calibration obtained it was decided to report the water solubility of Hatcol 3344 as < 0.20 mg/l based on peak 1 and 2.
The measured pH was after four successive times of centrifugation 7.4. Based on visual inspection a super saturation was still observed.

Conclusions:

Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
The water solubility of Hatcol 334 at 20.0 ± 0.8°C is < 2.0E-04 g/l.

Executive summary:

The flask method was used to determine the water solubility of Hatcol 3344 and was based on the following guidelines: OECD guideline for testing of chemicals no. 105: “Water Solubility”, Adopted July 27. 1995. EEC Directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.6: "Water solubility". EEC Publication no. L383, December 1992.

 

The water solubility of Hatcol 334 at 20.0 ± 0.8°C is < 2.0x10^-4g/l.

Reference 11

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

13 January 2003 to 08 February 2003

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: Study performed in accordance with OECD & EU test guidelines in compliance with GLP.

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

GLP compliance:

yes

Type of method:

other: preliminary test

Key result

Water solubility:

< 0 g/L

Temp.:

20 °C

pH:

>= 7.5 - <= 8.2

Details on results:

Preliminary test 1: Test substance was stirred with double distilled water for 15 days at 20.4 ± 1.0°C (nominal concentration was 20.4 g/l). The concentration of Hatcol 5236, based on peak 1, in the supernatant after three and four successive times of centrifugation (25658 g, 10 min. and 20°C) was 0.99 mg/l, and 0.89 mg/l, respectively. The second extract contained after three and four successive time still 0.91 mg/l and 1.4 mg/l. The concentration of Hatcol 5236, based on peak 2, in the supernatant after three and four successive times of centrifugation (25658 g, 10 min. and 20°C) was 0.19 mg/l, and 0.25 mg/l, respectively. The second extract contained after three and four successive times still 0.33 mg/l and 1.1 mg/l.
The measured pH was after three and four successive times of centrifugation 8.2 and 8.1, respectively.
Based on the results of peaks 1 and 2, a stable test substance concentration after successive centrifugations could not be achieved. Moreover, the second extracts contain an excessive amount of test substance. Due to these results and problems encountered during centrifugation of the samples (probably due to an excessive super saturation), the preliminary test was repeated with a lower nominal concentration.
Preliminary test 2: Test substance was stirred with double distilled water for 1 day at 20.0 ± 0.7°C (nominal concentration was 9.6 mg/l). The concentration of Hatcol 5236, based on peak 1, in the supernatant after two and three successive time of centrifugation (3500 g, 5 min. and 20°C) was 0.276 mg/l, and 0.203 mg/l, respectively. The second extract contained after two and three successive time still 0.0549 mg/l and 0.0619 mg/l. The concentration of Hatcol 5236, based on peak 2, in the supernatant after two and three successive times of centrifugation (3500 g, 5 min. and 20°C) was 0.0593 mg/l , and < 0.2 mg/l, respectively. The second extract did not coati any test substance.
The measured pH was after three and four successive tie of centrifugation 8.1 and 8.0, respectively.
The determined results are much lower than during the first preliminary test. Unfortunately, a decreasing test substance concentration with an increasing number of centrifugations is still observed. Based on these results, it is expected that an excessive super saturation is still causing problems. Therefore it was decided to perform a third preliminary test, at a test substance concentration only slightly higher than 1 mg/l (i.e. approximately the lowest concentration at which a positive visual confirmation of undissolved test substance can be made).
Preliminary test 3: Test substance was stirred with double distilled water for 7 days at 20.0 ± 0.8°C (nominal concentration was 1.52 mg/l). The concentration of Hatcol 5236, based on peak 1 as well as peak 2, in the supernatant after three and four successive times of centrifugation (3500 g. 5 min. and 20°C) was < 0.2 mg/l (i.e. the limit of quantification of the analytical method). The second extract did not contain any test substance.
The measured pH was after four successive times of centrifugation 7.5.
Based on visual inspection, a super saturation was still observed. Since the analysed concentration was lower then the lowest concentration that can be determined with the developed method (Notox project 364949), the water solubility is reported as < 0.2 mg/l.
No test substance was measured in the pre-treated samples from the blank water mixture.

Conclusions:

Interpretation of results (migrated information): insoluble (< 0.1 mg/L)
The water solubility of Hatcol 5236 at 20.0 ± 0.8°C is < 2.0E-04 g/l.

Executive summary:

The flask method was used to determine the water solubility of Halcol 5236 and was based onthe following guidelines:

OECD guideline for testing of chemicals no. 105: "Water Solubility", Adopted July 27, 1995. EEC Directive 92/69 EEC, Part A, Methods for the determination of physico-chemical properties, A.6: "Water solubility" EEC Publication no. L383, December 1992.

The water solubility of Hatcol 5236 at 20.0 ± 0.8°C is < 2.0x10^-4g/l, the pH was 7.5.

Description of key information

The read across for substance, CAS: 156558-98-4; EC: 451-190-0; is based upon the analogous substances to which basic form, degree of substitution of functional groups is not considered to effect the proposed read across for the endpoint of water solubility. The water solubility for the substance based on the mean of the information available is deemed to be 8.50E-04 mg/L.

Key value for chemical safety assessment

Water solubility:

0.001 mg/L

at the temperature of:

20 °C

Additional information

HATCOL 5236:

The flask method was used to determine the water solubility of Halcol 5236. The water solubility of Hatcol 5236 at 20.0 ± 0.8°C is < 2.0x10^-4g/l, the pH was 7.5.

HATCOL 3344:

The flask method was used to determine the water solubility of Hatcol 3344. The water solubility of Hatcol 3344 at 20.0 ± 0.8°C is < 2.0x10^-4g/l.

HATCOL 3331:

The flask method was used to determine the water solubility of Hatcol 3331. The water solubility of Hatcol 3331 at 20.3 ± 0.8°C is < 2.0x10^-4g/l, the pH was 7.0.

The water solubility of substance Pentaerythritol tetraesters of n-C5, n-C7, n-C8, i-C9 and n-C10 fatty acids (EC 451-190-0) was determined using the flask method according to EU Method A.6 (1.13E-01 mg/L at 19.8 °C, pH = 8.1).

In a supporting study the water solubility of the substance was determined by QSAR calculations with WSKOW v1.42 for the two exemplary components covering both ends of the substance specification, n-C5 tetra (1.873E-03 mg/L at 25 °C), n-C10 tetra (1.108E-13 mg/L at 25 °C) and the component i-C9 tetra (5.342E-11 mg/L at 25 °C). The water solubility was also determined by WATERNT Program (v1.01) for the three components (5.9154E-03, 7.5317E-07 and 6.9706E-07 mg/L at 25 °C respectively).The QSAR values confirm the water solubility of the substance.