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Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
22/03/2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
Data is from experimental report
Qualifier:
according to
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Principles of method if other than guideline:
To determine partition coefficient of 5-amino-2-chlorobenzenesulfonic acid by using shake flask method
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material: 5-amino-2-chlorobenzenesulfonic acid
- Molecular formula: C6H6ClNO3S
- Molecular weight: 207.636 g/mol
- Smiles notation: S(c1c(ccc(c1)N)Cl)(O)(=O)=O
- InChl: 1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
- Substance type: Organic
- Physical state: Solid
- Batch No./ Lot no.: Q20BIAO
- Physical Appearance: White Powder
- Stability: Stable in recommended storage conditions
- Storage Conditions: Ambient Temp (23 to 27 deg.C) (Keep container tightly closed in a dry & well ventilated place. Store in cool place. Do not expose to air, light & moisture.)

Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
0.056
Temp.:
25 °C
Remarks on result:
other: other details not available
Details on results:
The Partition coefficient (POw) of the 5-amino-2-chlorobenzenesulphonic acid (CAS No. 88-43-7)was determine to be 0.056±0.129 at 25 °C.

Table 1

Water phase

Assay

Ratio (n-octanol/water)

V (ml)

Concentration (mg/l) of test substance

Mean concentration mg/l

Dilution factor

R1

R2

Assay-1

1/2

40

97.554

96.328

96.941

100 times

Assay-2

1/1

30

82.834

81.407

82.120

100 times

Assay-3

2/1

20

112.916

112.070

112.493

100 times

 

Table 2

Octanol phase

Assay

Ratio (n-octanol/water)

V (ml)

Concentration (mg/l) of test substance

Mean concentration mg/l

Dilution factor

R1

R2

Assay-1

1/2

20

110.046

111.272

110.659

10 times

Assay-2

1/1

30

124.766

126.193

125.480

10 times

Assay-3

2/1

40

94.684

95.530

95.107

10 times

 

 

Table 3

Assay

Ratio (n-octanol/water)

C n-octanol/ C water

Pow

Log Pow

Mean of Log Pow

Assay-1

1/2

110.659/ 96.941

1.142

0.057

0.056±0.129

Assay-2

1/1

125.480/82.120

1.528

0.184

Assay-3

2/1

95.107/112.493

0.845

-0.073

 

 

Conclusions:
The Partition coefficient (POw) on soil and on sewage sludge of the 5-amino-2-chlorobenzenesulphonic acid (CAS No. 88-43-7) was determine to be 0.056±0.129 at 25 °C.
Executive summary:

The partition Coefficient n-octanol/water of 5-amino-2-chlorobenzenesulphonic acid(CAS No.88-43-7) at 25 °C was estimated according to the OECD Guideline No. 107, adopted on 27th July 1995,”Shake Flask Method” Shake-flask Method The Solubility of 5-amino-2-chlorobenzenesulphonic acid(CAS No.88-43-7) was determined in-house and it was found to be 3656.1 mg/l. For the Pow estimation, the different volumes of a stock solution (noctanol pre saturated with water) were shaken with different volume of water pre saturated with n-octanol. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of 5-amino-2-chlorobenzenesulphonic acid(CAS No.88-43-7) in the organic and aqueous phases. The log Pow value was found to be 0.056±0.129 at 25 °C

By considering this log Pow value it can be concluded that 5-amino-2-chlorobenzenesulphonic acid (CAS No. 88-43-7) is hydrophilic in nature and it is also supported by high water solubility of test chemical in water.

Description of key information

The Partition coefficient (POw) on soil and on sewage sludge of the 5-amino-2-chlorobenzenesulphonic acid (CAS No. 88-43-7) was determine to be 0.056±0.129 at 25 °C.

Key value for chemical safety assessment

Log Kow (Log Pow):
0.056
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of 5-amino-2-chlorobenzenesulphonic acid(CAS No.88-43-7) at 25 °C was estimated according to the OECD Guideline No. 107, adopted on 27th July 1995,”Shake Flask Method” Shake-flask Method The Solubility of 5-amino-2 -chlorobenzenesulphonic acid(CAS No.88-43-7) was determined in-house and it was found to be 3656.1 mg/l. For the Pow estimation, the different volumes of a stock solution (noctanol pre saturated with water) were shaken with different volume of water pre saturated with n-octanol. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of 5-amino-2-chlorobenzenesulphonic acid(CAS No.88-43-7) in the organic and aqueous phases. The log Pow value was found to be 0.056±0.129 at 25 °C

By considering this log Pow value it can be concluded that 5-amino-2-chlorobenzenesulphonic acid (CAS No. 88-43-7) is hydrophilic in nature and it is also supported by high water solubility of test chemical in water.

Based on the available data from authoritative databases and handbook, the partition coefficient (log Pow) value of the substance 5 -amino-2 -chlorobenzenesulfonic acid was estimated to be -1.44. Based on the estimated value, the chemical 5 -amino-2 -chlorobenzenesulfonic acid can be considered to be hydrophilic in nature.