Registration Dossier
Registration Dossier
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EC number: 205-027-3 | CAS number: 131-54-4
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-08-01
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
OPEn saR App (US EPA, 2016)
2. MODEL (incl. version number)
OPERA v.1.02
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
COC1=CC=C(C(=O)C2=CC=C(OC)C=C2O)C(O)=C1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
Please refer to the attached QMRF report
5. APPLICABILITY DOMAIN
Please refer to the attached QPRF report
Data source
Reference
- Reference Type:
- other: estimation software
- Title:
- Unnamed
- Year:
- 2 016
Materials and methods
Test guideline
- Guideline:
- other: REACH Guidance on QSAR R.6
- Principles of method if other than guideline:
- - Software tool(s) used including version: OPERA V1.02, PaDEL descriptors V2.21, MATLAB
- Model(s) used: OPEn saR App (QSAR model using PaDEL descriptors)
- Model description: see field 'Justification for non-standard information' and 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information' and 'Attached justification' - GLP compliance:
- no
- Remarks:
- not applicable for QSAR predictions
- Type of method:
- other: QSAR prediction according to Venetian blinds method
Test material
- Reference substance name:
- 2,2'-dihydroxy-4,4'-dimethoxybenzophenone
- EC Number:
- 205-027-3
- EC Name:
- 2,2'-dihydroxy-4,4'-dimethoxybenzophenone
- Cas Number:
- 131-54-4
- Molecular formula:
- C15H14O5
- IUPAC Name:
- 2-(2-hydroxy-4-methoxybenzoyl)-5-methoxyphenol
Constituent 1
- Specific details on test material used for the study:
- not applicable
Results and discussion
Water solubility
- Key result
- Water solubility:
- 38.398 mg/L
- Conc. based on:
- other: see "Remarks"
- Remarks:
- not applicable for QSAR predictions
- Temp.:
- 25 °C
- Remarks on result:
- other: see "Remarks"
- Remarks:
- The water solubility was predicted to be 38.398 mg/L by the QSAR model OPERA V1.02 (US EPA, 2016). No data are available for Loading, Icubation duration and pH.
Applicant's summary and conclusion
- Conclusions:
- A water solubility of 38.398 mg/L was calculated for 2,2'-Dihydroxy-4,4'-dimethoxybenzophenone by the QSAR tool OPERA V1.02 (US EPA, 2016).
- Executive summary:
The water solubility was calculated for 2,2'-Dihydroxy-4,4'-dimethoxybenzophenone using the QSAR tool OPERA V1.02. The water solubility was calculated to be 38.398 mg/L.
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