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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
1. SOFTWARE
EPI Suite™-Estimation Program Interface

2. MODEL (incl. version number)
EPI Suite™ version 4.11 (November, 2012)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Please see report attached to the record

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- The use of (Q)SARs has deliver reliable information that is comparable to and sufficient to fulfil the information requirements. The (Q)SAR has to be scientifically validated and your substance has to fall within the applicability domain of the model. As with any other form of data, you need to provide sufficient documentation to allow for an independent evaluation of the results. REACH foresees in Annex XI that the standard testing regime can be adapted by the use of
non-test methods, such as (quantitative) structure-activity relationships [(Q)SARs], if certain conditions are fulfilled.
https://echa.europa.eu/support/registration/how-to-avoid-unnecessary-testing-on-animals/qsar-models
Please see report attached to the record for additional infomation

5. APPLICABILITY DOMAIN
Please see report attached to the record

6. ADEQUACY OF THE RESULT
Please see report attached to the record
Principles of method if other than guideline:
1. SOFTWARE
EPI Suite™-Estimation Program Interface

2. MODEL (incl. version number)
EPI Suite™ version 4.11 (November, 2012)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Please see report attached to the record

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- The use of (Q)SARs has deliver reliable information that is comparable to and sufficient to fulfil the information requirements. The (Q)SAR has to be scientifically validated and your substance has to fall within the applicability domain of the model. As with any other form of data, you need to provide sufficient documentation to allow for an independent evaluation of the results. REACH foresees in Annex XI that the standard testing regime can be adapted by the use of
non-test methods, such as (quantitative) structure-activity relationships [(Q)SARs], if certain conditions are fulfilled.
https://echa.europa.eu/support/registration/how-to-avoid-unnecessary-testing-on-animals/qsar-models
Please see report attached to the record for additional infomation

GLP compliance:
no
Type of method:
other: QSAR
Specific details on test material used for the study:
Chemical Name: Tall Oil Pitch, Reaction Product with Triethylene Glycol
CAS No.: 2135769-54-7
CAS name: Tall Oil Pitch, esters with Triethylene Glycol
EINECS No.: Not available
IUPAC name: Tall Oil Pitch, Reaction Product with Triethylene Glycol
Batch No.: Not applicable
Purity: 100%
Appearance at room temperature: Viscous liquid
Key result
Water solubility:
90.27 mg/L
Conc. based on:
test mat.
Remarks on result:
other: Parameters not available
Remarks:
QSAR calculation
Details on results:
The results of this analysis are found in Table 1 of the report attached to this record. The water solubility value has been adjusted in order to scale values to a total of 100%, something that is no possible in the QSAR process when data is missing.
Conclusions:
The solubility of the test item tall oil pitch, reaction product with triethylene glycol was calculated to be 90.27 mg/L according to the QSAR calculation.
Executive summary:

The solubility of the test item Tall oil pitch, reaction product with triethylene glycolwas intended to be determined using the flask method at 20 ± 0.5 °C with preincubation at 30 ± 0.5 °C. The phase separation of undissolved test item and saturated aqueous phase was not possible via centrifugation (10000 x g for 10 min) and filtration via syringe filters (pore size down to 0.2 µm), as the filtrated centrifugates were still turbid, with stronger turbidity at higher preincubation times. It is assumed that these stable turbid emulsions are caused by interactions of the different test item components, some with possible surfactant moieties. It was concluded that the determination of the water solubility ofTall oil pitch, reaction product with triethylene glycolacc. to OECD 105 was not possible (study 170209PM/CWF17561, Noack Laboratorien, 2018).

REACH foresees in Annex XI that the standard testing regime can be adapted by the use of non-test methods, such as (quantitative) structure-activity relationships [(Q)SARs], if certain conditions are fulfilled.

To calculate the water solubility of the test item, EPI Suite™ was used. The model applied are WSKOW and WATERNT.

WSKOW accepts experimental Log Kow and MP values, and its accuracy greatly improved if an experimental MP is entered. WATERNT is a fragment-based method and like all fragment-based method the accuracy of its estimates is influenced by the relative number of fragments covered by the model – the more fragments covered the more accurate the estimate will be ( https://www.epa.gov/sites/production/files/2015-05/documents/05.pdf) .

The water solubility value of the substance was calculated to be 90.27 mg/L, therefore can be defined as a slighly soluble.

Description of key information

The solubility of the test item Tall oil pitch, reaction product with triethylene glycol was intended to be determined using the flask method at 20 ± 0.5 °C with preincubation at 30 ± 0.5 °C. The phase separation of undissolved test item and saturated aqueous phase was not possible via centrifugation (10000 x g for 10 min) and filtration via syringe filters (pore size down to 0.2 µm), as the filtrated centrifugates were still turbid, with stronger turbidity at higher preincubation times. It is assumed that these stable turbid emulsions are caused by interactions of the different test item components, some with possible surfactant moieties. It was concluded that the determination of the water solubility ofTall oil pitch, reaction product with triethylene glycolacc. to OECD 105 was not possible (study 170209PM/CWF17561, Noack Laboratorien, 2018).

REACH foresees in Annex XI that the standard testing regime can be adapted by the use of non-test methods, such as (quantitative) structure-activity relationships [(Q)SARs], if certain conditions are fulfilled.

To calculate the water solubility of the test item, EPI Suite™ was used. The model applied are WSKOW and WATERNT. WSKOW accepts experimental Log Kow and MP values, and its accuracy greatly improved if an experimental MP is entered. WATERNT is a fragment-based method and like all fragment-based method the accuracy of its estimates is influenced by the relative number of fragments covered by the model – the more fragments covered the more accurate the estimate will be ( https://www.epa.gov/sites/production/files/2015-05/documents/05.pdf) .

According to the final results of the QSAR calculation, the water solubility value of the substance was calculated to be 90.27 mg/L, therefore can be defined as a slighly soluble.

Key value for chemical safety assessment

Water solubility:
90.27 mg/L

Additional information