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EC number: 240-008-3 | CAS number: 15876-47-8
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Data is from modelling database
- Qualifier:
- according to guideline
- Guideline:
- other: estimated data
- Principles of method if other than guideline:
- KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydro naphthalene-1,3-disulfonate.
- GLP compliance:
- not specified
- Type of method:
- calculation method (fragments)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (IUPAC name): aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate
- Molecular formula: C20H11AlN2O10S3
- Molecular weight: 562.491 g/mol
- Smiles notation: S(c1c2c(c(\N=N\c3c4c(cccc4)c(S(=O)(=O)[O-])cc3)c(cc2)O)cc(S(=O)(=O)[O-])c1)(=O)(=O)[O-].[Al+3]
- InChl: 1S/C20H14N2O10S3.Al/c23-17-7-5-14-15(9-11(33(24,25)26)10-19(14)35(30,31)32)20(17)22-21-16-6-8-18(34(27,28)29)13-4-2-1-3-12(13)16;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);/q;+3/p-3/b22-21+;
- Substance type: Organic
- Physical state: Solid - Key result
- Type:
- log Pow
- Partition coefficient:
- 2.312
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Details on results:
- The LogPow of the test chemical aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate was estimated to be 2.31.
- Conclusions:
- The partition coefficient value of the substance aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate was estimated to be 2.31.
- Executive summary:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance aluminium(3+) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate (CAS no. 15876 -47 -8). The partition coefficient (log Pow) value of the substance aluminium(3 +) ion (5E)-6 -oxo-5 -[2 -(4 -sulfonatonaphthalen-1 -yl)hydrazin-1 -ylidene]-5,6 -dihydronaphthalene-1,3 -disulfonate was estimated to be 2.31.
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 2.31
SMILES : S(c1c2c(c(N=Nc3c4c(cccc4)c(S(=O)(=O)O([Al]))cc3)c(cc2)O)cc(S(=O)(=O)O
)c1)(=O)(=O)O
CHEM :
MOL FOR: C20 H15 N2 O10 S3 Al1
MOL WT : 566.51
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 20 | Aromatic Carbon | 0.2940 | 5.8800
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802
Frag | 2 | -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]|-3.1580 | -4.1054
Frag | 1 | -N=N- [Azo] | 0.3541 | 0.3541
Frag | 1 | -SO2-O [sulfonate, aromatic attach] |-0.3650 | -0.3650
Frag | 1 | Aluminum [Al] | 0.1000 | 0.1000
Factor| 1 | Ring reaction -> -OH ortho to Azo | 0.7000**| 0.7000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.3125
Description of key information
Based on the available data from modeling database using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substance aluminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonate was estimated to be 2.31.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.31
- at the temperature of:
- 25 °C
Additional information
Based on the available data from modeling database using the KOWWIN V1.68 program, the partition coefficient (log Pow) value of the substancealuminium(3+) ion (5E)-6-oxo-5-[2-(4-sulfonatonaphthalen-1-yl)hydrazin-1-ylidene]-5,6-dihydronaphthalene-1,3-disulfonatewas estimated to be 2.31.
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