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Partition coefficient

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Reference
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
Reference:
Composition 0
Qualifier:
according to
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
Test material information:
Composition 1
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

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

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.

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.