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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
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 4-nitro-o-toluidine(CAS No.99-52-5) was determined by the Reverse Phase High Performance Liquid Chromatography 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 (as cited in study report): 2-methyl-4-nitroaniline
- Molecular formula: C7H8N2O2
- Molecular weight: 152.152 g/mol
- Smiles notation: c1(cc(c(N)cc1)C)[N+](=O)[O-]
- InChI: 1S/C7H8N2O2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,8H2,1H3
- Substance type: Organic
- Physical state: Solid
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.311
Temp.:
25 °C
pH:
4.78
Remarks on result:
other: no other details mentioned

Test substance

K

LogK

Log Pow by Generalized Calibration Graph

Mean of logPow ± S.D

Tr1

1.252

0.3315

-0.4795

1.3110

1.311± 0.00

Tr2

1.252

0.3315

-0.4795

1.3110

Conclusions:
The partition coefficient(n-octanol/water) of test substance 4-nitro-o-toluidine (CAS No. 99-52-5)was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.311 ± 0.0 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of 4-nitro-o-toluidine(CAS No.99-52-5) was determined by the Reverse Phase High Performance Liquid Chromatography 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, 4-acetylpyridine, nitrobenzene, toluene, ethylbenzene, n-butylbenzene and naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.311 ± 0.0 at 25°C.

Description of key information

The partition Coefficient n-octanol/water of 4-nitro-o-toluidine(CAS No.99-52-5) was determined by the Reverse Phase High Performance Liquid Chromatography 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, 4-acetylpyridine, nitrobenzene, toluene, ethylbenzene, n-butylbenzene and naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.311 ± 0.0 at 25°C.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.311
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of 4-nitro-o-toluidine(CAS No.99-52-5) was determined by the Reverse Phase High Performance Liquid Chromatography 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, 4-acetylpyridine, nitrobenzene, toluene, ethylbenzene, n-butylbenzene and naphthalene having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.311 ± 0.0 at 25°C.

Data from various authoritative and modelling databases suggests that the estimated logPow of 2-methyl-4-nitroaniline was 2.020.

These values indicate that 2-methyl-4-nitroaniline is hydrophillic in nature, which is also supported by its solubility in water.