Registration Dossier
Registration Dossier
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EC number: 291-826-2 | CAS number: 90480-88-9
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 19 May 2015
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The quoted value is an estimate based on an internationally recognised modelling programme
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 015
- Report date:
- 2015
Materials and methods
- Principles of method if other than guideline:
- WSKOWWIN estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN requires only a chemical structure to estimate Wsol. Structures are entered into WSKOWWIN through SMILES
The estimation methodology used by WSKOWWIN is described in the following document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994). A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology. - GLP compliance:
- no
Test material
- Reference substance name:
- Phenol, isopropylated
- EC Number:
- 291-826-2
- EC Name:
- Phenol, isopropylated
- Cas Number:
- 90480-88-9
- Molecular formula:
- Not appropriate to the UVCB substance
- IUPAC Name:
- 2,4-bis(propan-2-yl)phenol; 2-(propan-2-yl)phenol; 4-(propan-2-yl)phenol; phenol
- Details on test material:
- Name: Isopropylated phenol
Constituent 1
Results and discussion
Water solubility
- Water solubility:
- 5 395.6 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: Range: 1.238 mg/L to 82800 mg/L.
- Details on results:
- The substance is a UVCB therefore various structures were assessed (see Appendix I of QPRF attached below for details of the structure).
Any other information on results incl. tables
The results for each of the assessed structures together with the QPRF are attached below.
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information): soluble (1000-10000 mg/L)
The water solubility of the substance is considered to be in the range from 1.238 mg/L to 82800 mg/L with a mean value of 5395.6 mg/L at 25 degreesC based on a QSAR driven by the EPI Suite v4.10. - Executive summary:
The water solubility of the substance is considered to be in the range from 1.238 mg/L to 82800 mg/L with a mean value of 5395.6 mg/L at 25 degreesC based on a QSAR driven by the EPI Suite v4.10.
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.
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