Registration Dossier

Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

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:
Experimental test result performed using standard OECD test guidelines
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Principles of method if other than guideline:
Reverse Phase High Performance Liquid Chromatography on Octadecyl-modified silica based stationary phase is used.
Partitioning on the column occurs in order of hydrophobicity when a suitable mobile phase is used. From relationship between the measured retention times and the known octanol/water partition coefficient of reference substances, the partition coefficient of the test substance is calculated.
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
-Name of the test material: 2,4,6-trichloroaniline
- Molecular formula: C6H4Cl3N
- Molecular weight: 196.464 g/mol
- Smiles notation: Nc1c(Cl)cc(Cl)cc1Cl
- InChl : 1/C6H4Cl3N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
-Substance type: Organic
- Physical state: solid
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
3.64
Temp.:
25 °C
Remarks on result:
other: pH details not available

The Log Pow of 2,4,6-trichloroaniline(CAS No. 634-93-5) was found to be 3.648± 0.007 at 25°C.

Reference substance

Log Pow

tR1

tR2

tR3

MeantR± S.D.

k

Log k

Formamide

-

0.897

0.899

0.9

0.898±0.001

-

-

Phenol

1.5

1.278

1.279

-

1.278±0.007

0.423

-0.372

Benzene

2.1

1.501

1.504

-

1.502±0.002

0.673

-0.171

2,3 Dichloroaniline

2.8

1.823

1.826

-

1.824±0.002

1.031

 

0.013

Bromobenzene

3

2.771

2.762

-

2.766±0.006

2.08

0.318

1,4 dichlorobenzene

3.4

3.447

3.497

-

3.472±0.035

2.866

0.457

1,2,4 Trichlorobenzene

4.2

5.617

5.609

-

5.613±0.005

5.25

0.72

2,6 Diphenylpyridine

4.9

6.987

7.005

-

6.996±0.012

6.79

 

0.831

 

 

Test substance

2,4,6-trichloroaniline

K

Log k

Log Pow

by Calibration Graph

Mean of Log Pow± S.D.

tR1

3.514

2.913

0.464

3.654

3.648± 0.007

tR2

3.490

2.886

0.460

3.643

Conclusions:
The partition coefficient of test substance 2,4,6-trichloroaniline (CAS No. 634-93-5) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 3.648± 0.007at 25°C.This value indicates that the test substance 2,4, 6- trichloroaniline is hydrophilic in nature.
Executive summary:

The partition Coefficient n-octanol/water of 2,4,6-trichloroaniline (CAS No. 634-93-5) 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 structural similarity with the test substance. The reference substances werePhenol, Benzene, 2,3 Dichloroaniline, Bromobenzene, 1,4 Dichlorobenzene, 1,2,4, Trichlorobenzene, 2,6 Diphenylpyridinehaving Pow value ranging from 1.5 to 4.9.The Log Pow value was determined to be 3.648± 0.007at 25°C.

This value indicates that the test substance 2,4, 6- trichloroaniline is hydrophilic in nature.

Description of key information

The partition coefficient of test substance 2,4,6-trichloroaniline (CAS No. 634-93-5) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 3.648± 0.007at 25°C.This value indicates that the test substance 2,4, 6- trichloroaniline is hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
3.648
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of test chemical 2,4,6-trichloroaniline (CAS No. 634-93-5) 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 structural similarity with the test substance. The reference substances were Phenol, Benzene, 2,3 Dichloroaniline, Bromobenzene, 1,4 Dichlorobenzene, 1,2,4, Trichlorobenzene, 2,6 Diphenylpyridine having Pow value ranging from 1.5 to 4.9.The Log Pow value was determined to be 3.648± 0.007at 25°C.

This value indicates that the test substance 2,4, 6- trichloroaniline is hydrophilic in nature.

 

Above experimental data is supported by various authoritative databases and handbooks in this the octanol water partition coefficient (log Pow) value of the substance 2,4,6-trichloroaniline is determined  to be 3.52 dimensionless.

 

From another authoritative databases the octanol water partition coefficient (log Pow) value of the substance 2,4,6-trichloroaniline is determined  to be 3.69 dimensionless.

 

Thus by considering all octanol water partition coefficient value it can be concluded that the octanol water partition coefficient (log Pow) value of the substance 2,4,6-trichloroaniline is in range of 3.52- 3.69 dimensionless.

On the basis of this range log Pow value it can be concluded that test chemical 2,4,6-trichloroaniline is hydrophilic in nature.