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EC number: 202-658-6 | CAS number: 98-33-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Justification for type of information:
- data is from experimental reports
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Principles of method if other than guideline:
- The partition Coefficient n-octanol/water of 3-methylsulphanilic acid(CAS No.98-33-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.
- GLP compliance:
- not specified
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material: 3-methylsulphanilic acid
- Molecular formula: C7H9NO3S
- Molecular weight: 187.218 g/mol
- Smiles notation: S(c1cc(c(N)cc1)C)(O)(=O)=O
- InChl: 1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.076
- Temp.:
- 25 °C
- pH:
- 4.6
- Remarks on result:
- other: no other details mentioned
- Conclusions:
- The partition coefficient(n-octanol/water) of test substance 3-methylsulphanilic acid (CAS No. 98-33-9)was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 0.0760 ± 0.0385 at 25°C.
- Executive summary:
The partition Coefficient n-octanol/water of 3-methylsulphanilic acid(CAS No.98-33-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to functional group similarity with the test substance and calibration graph was prepared. The reference substances were benzene, biphenyl, 2,6-Diphenylpyridine, Triphenylamine, 4-Acetylpyridine,Toluene, Ethylbenzene, n-Butylbenzene and Naphthalene having Pow value ranging from 0.5 to 5.7. The Log Pow value was determined to be 0.0760 ± 0.0385 at 25°C.
Reference
Test substance |
K |
LogK |
Log Pow by Generalized Calibration Graph |
Mean of logPow ± S.D |
|
Tr1 |
0.841 |
-0.1056 |
-0.9763 |
0.1032 |
0.0760± 0.0385 |
Tr2 |
0.846 |
-0.1003 |
-0.9988 |
0.0487 |
|
Description of key information
The partition Coefficient n-octanol/water of 3-methylsulphanilic acid(CAS No.98-33-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to functional group similarity with the test substance and calibration graph was prepared. The reference substances were benzene, biphenyl, 2,6-Diphenylpyridine, Triphenylamine, 4-Acetylpyridine,Toluene, Ethylbenzene, n-Butylbenzene and Naphthalene having Pow value ranging from 0.5 to 5.7. The Log Pow value was determined to be 0.0760 ± 0.0385 at 25°C.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 0.076
- at the temperature of:
- 25 °C
Additional information
The partition Coefficient n-octanol/water of 3-methylsulphanilic acid(CAS No.98-33-9) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals.The reference substances were chosen according to functional group similarity with the test substance and calibration graph was prepared. The reference substances were benzene, biphenyl, 2,6-Diphenylpyridine, Triphenylamine, 4-Acetylpyridine,Toluene, Ethylbenzene, n-Butylbenzene and Naphthalene having Pow value ranging from 0.5 to 5.7. The Log Pow value was determined to be 0.0760 ± 0.0385 at 25°C.
KOWWIN v1.68 was used to estimate the octanol water partition coefficient of 4-amino-3-methylbenzenesulfonic acid. The estimated logPow of 4-amino-3-methylbenzenesulfonic acid was -1.53. The experimental and estimated values indicate that 4-amino-3-methylbenzenesulfonic acid can be considered to be hydrophillic in nature which also supported by its high solubility in water.
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