Reaction products of 1H-Imidazole-1-ethanol, 4,5-dihydro-, 2-(C7-C9 odd-numbered alkyl) derivs. and sodium hydroxide and chloroacetic acid

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

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

Adequacy of study:

key study

Justification for type of information:

The rationale to read across the data is attached in Section 13.

Reason / purpose for cross-reference:

read-across source

Water solubility:

> 1 000 g/L

Temp.:

20 °C

Remarks on result:

other: The pH of water mixture could not be determined due to the high viscosity of the sample.

Details on results:

After the stirring period, the test sample was clear and no undissolved test substance was observed. From this, it was concluded that the water solubility of Alkylamidoamine glycinate, majority in C12 & 14 (amphoacetate) – Dried Sample at 20°C was > 1 x 10^3 g solids/L.

Conclusions:

The water solubility of the substance is > 1 kg/L.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

18 April 2018

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:

REWOTERIC AM V is a multi-component mixture, the water solubility of the components of REWOTERIC AM V are estimated using an accepted QSAR.

Qualifier:

no guideline available

Principles of method if other than guideline:

REWOTERIC AM V is a multi-component mixture, the water solubility of the components of REWOTERIC AM V are estimated using an accepted QSAR.

GLP compliance:

no

Key result

Water solubility:

4.2 g/L

Conc. based on:

act. ingr. (dissolved fraction)

Temp.:

20 °C

Remarks on result:

other: See remark

Remarks:

The value of 4.2 g/l in pure water (equilibrium pH 5.25) is the lowest solubility for the two main components estimated by QSAR at any of the following pH values: pure water, pH 1.7, pH 7.4 and pH 11.0.

Key result

Water solubility:

>= 1 000 g/L

Conc. based on:

act. ingr. (dissolved fraction)

Temp.:

20 °C

pH:

11

Remarks on result:

other: See remark

Remarks:

The value of ≥1000 g/l at pH 11.0 is the highest solubility for the two main components estimated by QSAR at any of the following pH values: pure water, pH 1.7, pH 7.4 and pH 11.0.

Details on results:

Please refer to "Any other information on results incl. tables".

The Table below provides the QSAR estimates for all components in REWOTERIC AM V. Please note that the study report did not provide the solubility in pure water, but only the solubility in water at pH 1.7, pH 7.4 and pH 11.0. The column with the solubility in pure water and between brackets the associated equilibrium pH were added during preparation of this IUCLID summary based on the output of ACD which was provided with the study report. The estimated water solubility with ACD/Labs for the two main components is between 4.2 g/L and ≥1000 g/L dependent on the pH. For references to Figures 1-6 mentioned in Table 1, please refer to the attached background material.

 

Table 1: Water solubility in g/L at different pH values

Substance	pH 1.7	pH 7.4	pH 11.0	Pure water (equilibrium pH)	Concentration water-free %
N-(2-hydroxyethyl)-N-[2-[(1- oxooctyl) amino] ethyl] glycinate (corresponding neutral acid: fig. 1)	466	102	≥1000	81.4 (5.2)	~59
N-(2-hydroxyethyl)-N-[2-[(1- oxodecyl) amino] ethyl] glycinate (corresponding neutral acid: fig. 2)	23.9	5.2	≥1000	4.2 (5.25)
N-(2-hydroxyethyl)-N-[2-[(1- oxooctyl) ethyl] amine(fig. 3)	≥1000	36.6	3.6	3.6 (10.28)	~6
N-(2-hydroxyethyl)-N-[2-[(1- oxodecyl) ethyl] amine	400	3.2	0.3	0.3 (9.73)
(Hydroxyethyl)-N-(aminoethyl) glycinate(fig. 4)	≥1000	≥1000	≥1000	≥1000 (7.74)	~4
Glycolic acid(fig. 5)	364	≥1000	≥1000	3.59 (1.33)	~4
N-Carboxymethyl-(N’-[2- hydroxyethyl]-N’-(1 -oxooctyl]-2- aminoethyl) glycinate (fig. 6)	313	≥1000	≥1000	190 (2.41)	~1
N-Carboxymethyl-(N’-[2- hydroxyethyl]-N’-(1-oxodecyl]-2- aminoethyl) glycinate	20.4	≥1000	≥1000	12.5 (2.50)

Note: For references to Figures 1-6 please refer to the attached background material.

Conclusions:

The estimated water solubility with ACD/Labs QSAR for the two main components is between 4.2 g/L and ≥1000 g/L dependent on the pH.

Executive summary:

The water solubility of the components with the two main alkyl chains of REWOTERIC AM V are estimated using the ACD/PERCEPTA software Release 14.2.0 (Build 2977, 29 Sep 2017). The ACD/Labs Percepta software is listed in the “Guidance on information requirements and chemical safety assessment, Chapter R.7a: Endpoint specific guidance; May 2008”. It was taken into account that the water solubility of ionisable substances is pH dependent, hence estimates were provided for pure water, pH 1.7, pH 7.4 and pH 11.0. The estimated water solubility with ACD/Labs QSAR for the two main components is between 4.2 g/L and ≥1000 g/L dependent on the pH.

Description of key information

The water solubility of the substance is > 1 kg/L

Key value for chemical safety assessment

Water solubility:

1 000 g/L

at the temperature of:

20 °C