Fatty acids, tall-oil, reaction products with 2-[(2-aminoethyl)amino]ethanol

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

weight of evidence

Study period:

2013-02-13

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The water solubility of the mono-condensation product of 400112 was calculated using the software program WSKOWWIN v1.41a recommended by ECHA.

Qualifier:

no guideline required

Principles of method if other than guideline:

Calculation using the software WSKOWWIN v1.41a

GLP compliance:

no

Remarks:

(not applicable)

Type of method:

other: calculation

Key result

Water solubility:

0.002 mg/L

Temp.:

25 °C

Remarks on result:

other: calculated using WSKOWWIN

Log Kow used by Water solubility estimates: 7.51

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): No Applicable Correction Factors

 

Log Water Solubility (in moles/L): -8.173

Water Solubility at 25 °C (mg/L): 0.002354

Conclusions:

Interpretation of results (migrated information): insoluble (< 0.1 mg/L)The calculated water solubility of the mono-condensation product of 400112 is 0.002354 mg/L.

Executive summary:

The program WSKOWWIN was used to calculate the water solubility of the mono-condensation product of 400112. The calculation was performed based on the SMILES notation. The calculated water solubility was 0.002354 mg/L. Hence, the monocondensation product can be considered insoluble.

Description of key information

The determination of the water solubility of 400112 according to OECD guideline 105 resp. EU A.6 was conducted under non-GLP conditions. Only a Pre-Test was conducted. The measured TOC concentrations in the filtrated test solutions (nominal 10.3 mg/L) were 3.6 mg/L and < 1 mg/L, respectively. The tests showed that the solubility of the test item is dependent on the test design and could not be quantified accurately as the solubility was below the LOQ of the used method. Visual observation of the test item solution (nominal 100 mg/L) showed, that the test item changed from a clear yellowish liquid to a white suspension presumably due to hydrolysation. 
Furthermore the water solubility of the main constituents of 400112 was calculated using WSKOWWIN. The calculated values for both, the mono- and dicondensation product of 400112, were below 0.1 mg/L. This indicates that the constituents of 400112 are insoluble and strengthens the experimental result. 

Additional information

ln the pre-test, 10.3 mg/L and 1000 mg/L test item in demineralised water were shaken for 24 hours. Additionally, solutions with the same nominal concentrations were slowly stirred at room temperature. The solutions with nominal concentration 1000 mg/L could not be adequately prepared for TOC analysis: filtration as well as centrifugation yielded poor results, as undissolved particles/droplets were still visible in the solution. Therefore, no TOC analysis was performed for these solutions. The measured TOC concentrations in the filtrated test solutions (nominal 10.3 mg/L) were 3.6 mg/L and < 1 mg/L, respectively. This result confirmed that the measured TOC concentration is dependent on the test design. Visual observation of the test item solution (nominal 100 mg/L) during the pre-test showed, that the test item changed from a clear yellowish liquid to a white suspension. The solubility of the test item could not be quantified accurately as the solubility was below the LOQ of the used method.

Furthermore the water solubility of the main constituents of 400112 was calculated using WSKOWWIN. The calculated values for both, the mono- and dicondensation product of 400112 were below 0.1 mg/L. This indicates that the main constituents of 400112 were insoluble and strengthens the result that 400112 is also insoluble.