Registration Dossier
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EC number: 201-877-4 | CAS number: 89-04-3
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- November 28, 2014
- 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 limited documentation / justification
- Justification for type of information:
- See the attached justification.
- Guideline:
- other: ECHA Guidance on information requirements and chemical safety assessment - Chapter R.06: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- See the justification for type of information.
- Type of method:
- other: in silico
- Water solubility:
- 0.003 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Conclusions:
- The predicted water solubility of the test material, calculated using the EPA software WATERNT v1.01, is 0.0031 μg/L at 25 deg C.
- Executive summary:
The predicted water solubility of the test material, calculated using the EPA software WATERNT v1.01, is 0.0031 μg/L at 25 deg C.
The above substance is estimated as insoluble in water.
Reference
Compound Being Estimated:
SMILES: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
CHEM:trioctyl benzene-1,2,4-tricarboxylate
MOL FOR: C33 H54 O6
MOL WT: 546.79
Compound Being Used To Make Estimate:
SMILES: O=C(OCCCC)c1cc(ccc1C(=O)OCCCC)C(=O)OCCCC
CHEM: tributyl benzene-1,2,4-tricarboxylate
MOL FOR: C21 H30 O6
MOL WT: 378.47
----------------------- SUMMARY WATERNT v1.01 -----------------------
TYPE |
NUM |
WATER SOLUBILITY FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
12 |
-CH2- [aliphatic carbon] |
-0.5370 |
-6.4442 |
Known Wat Sol of Base Compd: 5.9 (mg/L)
Known Wat Sol of Base Compd: -4.8072 (moles/L)
Adjustment Difference: -6.444
Experimental Value Adjusted Log Wat Sol:-11.2514 (moles/L)
Experimental Value Adjusted Wat Sol: 3.0649e-006 (mg/L)
Experimental Value Adjusted Wat Sol: 3.065e-03 (μg/L)
Description of key information
Water solubility: 0.0031 µg/L
Key value for chemical safety assessment
- Water solubility:
- 0.003 µg/L
- at the temperature of:
- 25 °C
Additional information
The predicted water solubilities of trioctyl benzene-1,2,4-tricarboxylate were:
0.0031 μg/L at 25 deg C (EPA WATERNT)
0.061 μg/L at 25 deg C (EPA WSKOWWIN)
The first value was considered most reliable so it was selected for the chemical safety assessment.
Therefore, the above substance appears insoluble in water.
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