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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: accepted calculation method
Remarks:
The substance is not fully compliant with the applicability domain of the model because not all the fragments are available in the fragments' library and estimated coefficients are used. This is believed not to have a significant impact on the overall result.
Justification for type of information:
1. SOFTWARE
EPI Suite v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Data source

Reference
Title:
EPI Suite Version 4.11
Year:
2012
Bibliographic source:
Kowwin Model version 1.68

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: KOWWIN v1.68
The octanol-water partition coefficient of organic compounds is estimated starting from the chemical structure, which is divided into fragments (atom or larger functional groups). Coefficient values of each fragment or group are summed together to yield the log P estimate. For the complete method's description see field 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (2447 molecules) and for the external validation (10946 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'
GLP compliance:
no
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1-Naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, ester with phenyl(2,3,4-trihydroxyphenyl)methanone
EC Number:
270-931-7
EC Name:
1-Naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, ester with phenyl(2,3,4-trihydroxyphenyl)methanone
Cas Number:
68510-93-0
Molecular formula:
all potential esters of C10HH5O3N2SCl and C13H10O4
IUPAC Name:
3-benzoyl-2-hydroxy-6-({[5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalen-1-yl]sulfonyl}oxy)phenyl 5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalene-1-sulfonate; 4-benzoyl-2,3-bis({[5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalen-1-yl]sulfonyl}oxy)phenyl 5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalene-1-sulfonate; 4-benzoyl-2,3-dihydroxyphenyl 5-oxo-6-(λ⁵-diazynylidene)-5,6-dihydronaphthalene-1-sulfonate
Test material form:
solid
Specific details on test material used for the study:
- Name of test material (as cited in study report): 1-Naphthalenesulfonic acid, 6-diazo-5,6-dihydro-5-oxo-, ester with phenyl(2,3,4-trihydroxyphenyl)methanone

- Molecular formula: Example: C23 H14 N2 O7 S1
- Molecular weight: Example: 462.44 g/mol
- Name: 4-benzoyl-2,3-dihydroxyphenyl 6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate
- Smiles notation: c1ccccc1C(=O)c2ccc(c(O)c2O)OS(=O)(=O)c3cccc4C(=O)C(=N#N)C=Cc34
- Analytical purity: not applicable

- Molecular formula: Example: C23 H14 N2 O7 S1
- Molecular weight: Example: 462.44 g/mol
- Name: 3-benzoyl-2,6-dihydroxyphenyl 6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate
- Smiles notation: Oc3ccc(C(=O)c4ccccc4)c(O)c3OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2(=O)
- Analytical purity: not applicable

- Molecular formula: Example: C23 H14 N2 O7 S1
- Molecular weight: Example: 462.44 g/mol
- Name: 6-benzoyl-2,3-dihydroxyphenyl 6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate
- Smiles notation: Oc1ccc(C(=O)c4ccccc4)c(OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3(=O))c1O
- Analytical purity: not applicable

- Molecular formula: Example: C33 H18 N4 O10 S2
- Molecular weight: Example: 694.65 g/mol
- Name: 4-benzoyl-2,3-dihydroxyphenyl 6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate--3-benzoyl-6-hydroxy-1,2-phenylene bis[6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate] (1/1)
- Smiles notation: Oc4ccc(C(=O)c5ccccc5)c(OS(=O)(=O)c6cccc3c6C=CC(=N#N)C3(=O))c4OS(=O)(=O)c1cccc2c1C=CC(=N#N)C2(=O)
- Analytical purity: not applicable

- Molecular formula: Example: C43 H22 N6 O13 S3
- Molecular weight: Example: 926.87 g/mol
- Name: 4-benzoylbenzene-1,2,3-triyl tris[6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate]
- Smiles notation: N#N=C1C=Cc5c(cccc5S(=O)(=O)Oc6ccc(C(=O)c7ccccc7)c(OS(=O)(=O)c8cccc4c8C=CC(=N#N)C4(=O))c6OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3(=O))C1(=O)
- Analytical purity: not applicable

- Molecular formula: Example: C33 H18 N4 O10 S2
- Molecular weight: Example: 694.65 g/mol
- Name: 4-benzoyl-2-hydroxy-1,3-phenylene bis[6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate]
- Smiles notation: Oc4c(OS(=O)(=O)c6cccc3c6C=CC(=N#N)C3(=O))c(ccc4OS(=O)(=O)c5cccc2c5C=CC(=N#N)C2(=O))C(=O)c1ccccc1
- Analytical purity: not applicable

- Molecular formula: Example: C33 H18 N4 O10 S2
- Molecular weight: Example: 694.65 g/mol
- Name: 4-benzoyl-3-hydroxy-1,2-phenylene bis[6-(1lambda~5~-diazyn-1-ylidene)-5-oxo-5,6-dihydronaphthalene-1-sulfonate]
- Smiles notation: Oc4c(OS(=O)(=O)c5cccc6c5C=CC(=N#N)C6(=O))c(OS(=O)(=O)c2cccc3c2C=CC(=N#N)C3(=O))ccc4C(=O)c1ccccc1
- Analytical purity: not applicable

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
3.2
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Type:
log Pow
Partition coefficient:
2.4
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Type:
log Pow
Partition coefficient:
3.1
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Type:
log Pow
Partition coefficient:
3.85
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Type:
log Pow
Partition coefficient:
3.9
Remarks on result:
other: QSAR result, no information on temperature and pH available.
Details on results:
The substance is a UVCB, containing different monoesters, diesters and triesters resulting from the combination of phenyl(2,3,4-trihydroxyphenyl)methanone with 6-diazo-5,6-dihydro-5-oxo-1-naphthalene sulfonyl chloride (CAS 1143-72-2 and CAS 3770-97-6). Therefore, 7 different esters that are representative of the substance were used to perform the log Pow calculation in batch mode in EPISuite.

Any other information on results incl. tables

7 log Pow values are presented:

Results 1 to 3 are monoesters

Result 4 is a diester

Result 5 is a triester

Results 6 and 7 are diesters

Applicant's summary and conclusion