Registration Dossier
Registration Dossier
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
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.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
