5-amino-2-chlorobenzenesulphonic acid

Partition coefficient

Link to relevant study record(s)

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

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.