Fatty acids, C18-unsatd., reaction products with acrylic acid and polyethylenepolyamines

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:

03 June 2010 - 31 August 2010

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: This study was conducted in accordance with international guidelines in a GLP testing laboratory.

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Key result

Remarks on result:

other: The test material was observed to be miscible with water in all proportions.

Details on results:

The test material was observed to be miscible with water in all proportions.

Results

Sample Number	Observations	Concentration %w/w	pH
1	Pale yellow solution. No undissolved test item.	5.13	4.2
2	Amber solution. No undissolved test item.	50.3	4.6
3	Dark amber solution. No undissolved test item.	95.3	5.0

Temperature: 20.0 +/- 0.5 °C

Conclusions:

Interpretation of results: miscible miscible in all proportions
The test material has been determined to be miscible with water in all proportions at 20.0 +/- 0.5°C.

Executive summary:

The standard A6/OECD105 Method was not applicable to this test item (PR-4758) due to high indeterminable saturation levels produced. It was therefore not possible to prepare samples at five times the saturation level as recommended in the guideline. However, the test material was found to be miscible with water in all proportions at 20.0 +/- 0.5 °C.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

3 (not reliable)

Rationale for reliability incl. deficiencies:

other: see 'Remark'

Remarks:

The presented data were generated using the (Q)SAR WSKOWWIN as contibuting data towards a weight of evidence for this endpoint. Whilst this (Q)SAR does not have a strict domain of applicability, many of the constituents of this substance had a molecular weight outside the range of the training set. Additionally, this (Q)SAR is not suitable for surface active substances, so the results need to be trated with caution. This study is, however, deemed suitable for use in a weight-of-evidence approach to reach a qualitative conclusion on the solubility of the UVCB substance, in conjunction with data on it's other physicochemical properties.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Guideline:

other: ECHA Guidance on Information Requirements and Chemical Safety Assessment, Chapter R.6: QSARs and Grouping of Chemicals. May 2008.

Principles of method if other than guideline:

WSKOWWIN, version 1.41a, © 2000 US Environmental Peotection Agency.

Key result

Water solubility:

0.044 mg/L

Temp.:

25 °C

Remarks on result:

other: COMPONENT B

Key result

Water solubility:

0.012 mg/L

Temp.:

25 °C

Remarks on result:

other: COMPONENT D

Key result

Water solubility:

0.054 mg/L

Temp.:

25 °C

Remarks on result:

other: COMPONENT F

Key result

Water solubility:

0 µg/L

Temp.:

25 °C

Remarks on result:

other: COMPONENT H

Key result

Water solubility:

0 µg/L

Temp.:

25 °C

Remarks on result:

other: COMPONENT I

Key result

Water solubility:

0 µg/L

Temp.:

25 °C

Remarks on result:

other: COMPONENT J

Refer to attached QMRF/QPRF.

Conclusions:

Interpretation of results: insoluble (< 0.1 mg/L)
The predictions presented for fatty acids, C18 unsaturated, reaction products with diethylenetriamine, Acrylic acid and monoethylene glycol are only suitable as supporting information for water solubility endpoint. WSKOWWIN is not suitable for surface active substances.

Executive summary:

This prediction was performed to fill the water solubility endpoint for submission under Regulation (EC) No 1907/2006 (REACH) using the (Q)SAR WSKOWWIN.

The substance is composed of a number of C18 unsaturated reaction product molecules with a molecular weight range of 611 – 732 g/mol. Although there is no formally defined domain of applicability for this (Q)SAR, the majority of components of the substance predicted fall outside the molecular weight range of the training set, which may cast doubt on the adequacy of the prediction.

The substance is also considered to be surface active, which renders the adequacy of the prediction as “inadequate”. This (Q)SAR is not suitable for surface active substances.

The predictions presented for fatty acids, C18 unsaturated, reaction products with diethylenetriamine, Acrylic acid and monoethylene glycol are only suitable as supporting information for water solubility endpoint. WSKOWWIN is not suitable for surface active substances.

Description of key information

Butler & White (2010): The substance is miscible in all proportions (EU Method A.6.)

Walker (2014): Water solubility = insoluble (<0.1 mg/L) (WSKOWWIN)

Key value for chemical safety assessment

Water solubility:

100 000 mg/L

at the temperature of:

25 °C

Additional information

Butler & White (2010) concluded that the substance was miscible in all proportions, following visual assessment. This assessment was consistent with that expected for insoluble species dissolved in a (water-miscible) co-solvent, because, in a closed system with a limited amount of water, the co-solvent will hold the insoluble species in solution, i.e. the conclusion would be that the test item would be fully miscible in water. However, in larger volumes of water, the co-solvent may, or indeed may not, be sufficient to hold the species in solution, as the concentration of the species will decrease as the amount of co-solvent also decreases. It is therefore safe to assume that the test item in a co-solvent (ethylene glycol) will be soluble at all levels.

The study presented by Walker (2014) was conducted using the (Q)SAR WSKOWWIN as supporting data for this endpoint. Whilst this (Q)SAR does not have a strict domain of applicability, many of the constituents of this substance had a molecular weight outside the range of the training set. Additionally, this (Q)SAR is not suitable for surface active substances, so the results need to be treated with caution. This study is, however, deemed suitable for use in a qualitative assessment solubility of the UVCB substance, in conjunction with data on it's other physicochemical properties.

As the substance has no specified value for water solubility, a maximum modelling value of 100,000 mg/L was used. This is the maximum value that can be used in EUSES environmental modelling. This value therefore assumes that all released substance will initially dissolve in water, resulting in a worst-case exposure scenario for pelagic compartments. The hydrocarbon structures of this mixture are consistent with highly cationic surfactants, which upon entering the aquatic environmental compartment will quickly form complexes with dissolved organics, particularly with anionic compounds, and are strongly adsorbed onto solids. This will also be reflected in any exposure modelling as the n-octanol/water partition coefficient (K_ow) of this substance (log K_ow = 6.5) will result in maximum partitioning following pelagic exposure resulting in significant exposure to sediment. The theory behind this approach is to compensate for the uncertainty associated with water solubility and Kow values by ensuring that worst-case exposure values will be estimated for pelagic and benthic compartments during environmental exposure modelling.