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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
1. SOFTWARE

EPISUITE (integrated in QSAR Toolbox v 4.4)

2. MODEL (incl. version number)

Calculation with use of QSAR Toolbox v. 4.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

Main constituent of substance:
- Dodecyl oleate, CAS No. 36078-10-1: CCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details please refer to Section "Any other information on material and methods incl. tables"

5. APPLICABILITY DOMAIN
For details please refer to Section "Any other information on material and methods incl. tables"

6. ADEQUACY OF THE RESULT
For details please refer to Section "Any other information on material and methods incl. tables"
Principles of method if other than guideline:
Calculation with use of EPISUITE intgrated tool of QSAR Toolbox v. 4.4
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
> 5 - < 8
Remarks on result:
other: QSAR result, pH not reported
Conclusions:
QSAR prediction (EPISUITE integrated tool of QSAR toolbox v. 4.4) for Dodecyl oleate (CAS No. 36078-10-1), a main constituent of the registration substance, resulted in a negligible water solubility.
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
Justification for type of information:
1. SOFTWARE

EPISUITE (integrated in QSAR Toolbox v 4.4)

2. MODEL (incl. version number)

Calculation with use of QSAR Toolbox v. 4.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

Main constituent of substance:
- Dodecyl oleate, CAS No. 22393-85-7 CCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For details please refer to Section "Any other information on material and methods incl. tables"

5. APPLICABILITY DOMAIN
For details please refer to Section "Any other information on material and methods incl. tables"

6. ADEQUACY OF THE RESULT
For details please refer to Section "Any other information on material and methods incl. tables"
Principles of method if other than guideline:
Calculation with use of EPISUITE intgrated tool of QSAR Toolbox v. 4.4
GLP compliance:
no
Key result
Water solubility:
0 mg/L
Temp.:
20 °C
pH:
> 5 - < 8
Remarks on result:
other: QSAR result, pH not reported
Conclusions:
QSAR prediction (EPISUITE integrated tool of QSAR toolbox v. 4.4) for Tetradecyl oleate (CAS No. 22393-85-7), a main constituent of the registration substance, resulted in a negligible water solubility.

Description of key information

Main Constituents of Cocoyl olivate, C18 unsaturated, C12 -14 (even numbered) alkyl esters are:

- Dodecyl oleate; CAS No. 36078-10-1, water solubility: 5E-9 mg/L

- and Tetradecyl oleate; CAS No. 22393-85-7, water solubility: 5E-10 mg/L

Based on the available experimental data derived from the main constituents the water solubility is considered to be << 0.1 mg/L.

This is supported by the experimental data derived with Tetradecyl myristate (CAS No. 3234-85-3).

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
20 °C

Additional information