Registration Dossier
Registration Dossier
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EC number: 285-597-8 | CAS number: 85117-47-1
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Unnamed
- Year:
- 2 013
Materials and methods
- Principles of method if other than guideline:
- Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software.
Test material
- Reference substance name:
- Benzenesulfonic acid, C16-24-alkyl derivs.
- EC Number:
- 274-262-1
- EC Name:
- Benzenesulfonic acid, C16-24-alkyl derivs.
- Cas Number:
- 70024-67-8
- IUPAC Name:
- 4-icosylbenzenesulfonic acid
- Reference substance name:
- Benzenesulfonic acid, C16-24-alkyl derivs
- IUPAC Name:
- Benzenesulfonic acid, C16-24-alkyl derivs
Constituent 1
Constituent 2
Results and discussion
Water solubility
- Water solubility:
- 0 mg/L
- Temp.:
- 25 °C
- pH:
- ca. 7
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results: insoluble (< 0.1 mg/L)
The water solubility of the substance is considered to be 4.9784E-6 at 25C based on a QSAR driven by the EPI Suite v4.0. - Executive summary:
Removal of mineral oil is not possible without degrading the chemical struture of the substance. It was therefore considered acceptable to create a weight of evidence approach based upon Quantitative Structural-Activity Relationship (QSAR). The QSAR model of choice was the EPI Suite v4.0 published by the United States Environmental Protection Agency, which has estimated the water solubility to be 4.9784E-6 at 25°C
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