Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 228-406-5 | CAS number: 6259-53-6
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 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic 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 (IUPAC name): 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid
- Molecular formula: C11H11NO4S
- Molecular weight: 253.2769 g/mol
- Smiles notation: CNc1ccc2cc(cc(c2c1)O)S(=O)(=O)O
- InChl: 1S/C11H11NO4S/c1-12-8-3-2-7-4-9(17(14,15)16)6-11(13)10(7)5-8/h2-6,12-13H,1H3,(H,14,15,16)
- Substance type: Organic
- Physical state: Solid - Key result
- Type:
- log Pow
- Partition coefficient:
- -0.839
- Temp.:
- 25 °C
- Remarks on result:
- other: Other details not known
- Details on results:
- The LogPow of the test chemical 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid was estimated to be -0.84.
- Conclusions:
- The partition coefficient value of the substance 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid was estimated to be -0.84.
- Executive summary:
KOWWIN V1.68 was used to estimate the octanol water partition coefficient of the test substance 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid (CAS no. 6259 -53 -6). The partition coefficient (log Pow) value of the substance 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid was estimated to be -0.84. Based on the estimated value, the test substance 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid can be considered to be hydrophilic in nature.
Reference
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): -0.84
SMILES : O=S(=O)(O)c(cc(O)c(c1ccc2NC)c2)c1
CHEM : 2-Naphthalenesulfonic acid, 4-hydroxy-6-(methylamino)-
MOL FOR: C11 H11 N1 O4 S1
MOL WT : 253.27
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473
Frag | 10 | Aromatic Carbon | 0.2940 | 2.9400
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802
Frag | 1 | -N [aliphatic N, one aromatic attach] |-0.9170 | -0.9170
Frag | 1 | -SO2-OH [sulfonic], [coef*(1+0.3*(NUM-1))]|-3.1580 | -3.1580
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -0.8389
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 4 -hydroxy-6 -(methyl amino)naphthalene-2 -sulfonic acid was estimated to be -0.84. Thus, on the basis of logPow value, chemical 4 -hydroxy-6 -(methylamino)naphthalene-2 -sulfonic acid can be considered to be hydrophilic in nature.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.84
- at the temperature of:
- 25 °C
Additional information
Based on the available data in a key study from modeling databases using the KOWWIN V1.68 programme, octanol water partition coefficient (log Pow) value of the test substance 4 -hydroxy-6 -(methylamino)naphthalene-2 -sulfonic acid was estimated to be -0.84.
In a supportingstudy from modelling database,the partition coefficient (log Pow) value of the substance 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid was estimated to be -0.8 ± 1.07.
In an another supportingstudy from predicted database,the partition coefficient (log Pow) value of the substance 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid was estimated to be -0.645 ± 1.039 at 25°C.
Additional studyfrom predicted database indicates that the octanol waterpartition coefficient (log Pow) value of the substance 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid was estimated to be -0.454.
Thus, based on the available information, the logPow valueof the test substance 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid ranges from -0.454 to -0.84, respectively. On the basis of this value, chemical 4-hydroxy-6-(methylamino)naphthalene-2-sulfonic acid be considered to be hydrophilic in nature.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
