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EC number: 278-387-2 | CAS number: 76186-07-7
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 databases
- 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 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl] amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid.
- 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 : 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid
- Molecular formula : C44H35N13O11S3
- Molecular weight : 1018.0385 g/mol
- Smiles notation : c1cc(ccc1Nc2ccc(cc2S(=O)(=O)O)/N=N/c3c(cc4ccc(cc4c3O)/N=N/c5ccc(cc5N)N)S(=O)(=O)O)/N=N/c6c(cc7ccc(cc7c6O)/N=N/c8ccc(cc8N)N)S(=O)(=O)O
- InChl : 1S/C44H35N13O11S3/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68)/b54-51+,55-52+,56-50+,57-53+
- Substance type : Organic
- Physical state : Solid - Key result
- Type:
- log Pow
- Partition coefficient:
- 5.535
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Details on results:
- The LogPow of the test chemical 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl] amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid was estimated to be 5.54.
- Conclusions:
- The partition coefficient value of the substance 6-[(2,4-diaminophenyl)azo]-3-[[4-[[4-[[7-[(2,4-diaminophenyl)azo]-1-hydroxy-3-sulpho-2-naphthyl]azo]phenyl] amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene- 2-sulphonic acid was estimated to be 5.54.
- Executive summary:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl] amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2 -sulphonic acid (CAS no. 76186 -07 -7). The partition coefficient (log Pow) value of the substance 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl] amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2 -sulphonic acid was estimated to be 5.54. Based on the estimated value, the test substance 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl] amino]-3 -sulphophenyl]azo]-4 -hydroxynaphthalene- 2-sulphonic acid can be considered to be hydrophobic in nature.
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 5.53
SMILES : c1cc(ccc1Nc2ccc(cc2S(=O)(=O)O)N=Nc3c(cc4ccc(cc4c3O)N=Nc5ccc(cc5N)N)S(
=O)(=O)O)N=Nc6c(cc7ccc(cc7c6O)N=Nc8ccc(cc8N)N)S(=O)(=O)O
CHEM :
MOL FOR: C44 H35 N13 O11 S3
MOL WT : 1018.03
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 44 | Aromatic Carbon | 0.2940 | 12.9360
Frag | 2 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.9604
Frag | 4 | -N [aliphatic N, one aromatic attach] |-0.9170 | -3.6680
Frag | 3 | -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]|-3.1580 | -5.0528
Frag | 1 | -N- [aliphatic N, two aromatic attach] |-0.4657 | -0.4657
Frag | 4 | -N=N- [Azo] | 0.3541 | 1.4164
Factor| 2 | Ring reaction -> amino-type ortho to Azo | 0.4000 | 0.8000
Factor| 2 | Ring rx -> -NH & -NH (phenyl,non-ortho) |-0.5500 | -1.1000
Factor| 2 | Ring reaction -> -OH ortho to Azo | 0.7000**| 1.4000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = 5.5345
Description of key information
Based on the available data from modeling databases using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance 6 -[(2,4 -diamino phenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acid was estimated to be 5.54. Thus, on the basis of logPow value, chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulpho phenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid can be considered to be hydrophobic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.54
- at the temperature of:
- 25 °C
Additional information
Based on the available data from modeling databases using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance 6 -[(2,4 -diamino phenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2-naphthyl]azo]phenyl]amino]-3-sulphophenyl]azo]-4-hydroxynaphthalene-2-sulphonic acidwas estimated to be 5.54. Thus, on the basis of logPow value, chemical 6 -[(2,4 -diaminophenyl)azo]-3 -[[4 -[[4 -[[7 -[(2,4 -diaminophenyl)azo]-1 -hydroxy-3 -sulpho-2 -naphthyl]azo]phenyl]amino]-3 -sulpho phenyl]azo]-4 -hydroxynaphthalene-2 -sulphonic acid can be considered to be hydrophobic in nature.
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