Sodium 2-amino-4,6-dinitrophenoxide

Partition coefficient

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 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Principles of method if other than guideline:

The partition Coefficient n-octanol/water of test chemical was determined by Shake Flask method according to OECD Guideline No. 107 for testing of Chemicals.

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 (IUPAC name): Sodium 2-amino-4,6-dinitrophenoxide
- Common name: Sodium picramate
- Molecular formula: C6H4N3NaO5
- Molecular weight: 221.1036 g/mol
- Smiles notation: [Na+].Nc1cc(cc(c1[O-])[N+](=O)[O-])[N+](=O)[O-]
- InChl: 1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;/q;+1/p-1
- Substance type: Organic
- Physical state: Solid
- Physical Appearance: red to brown moist powder
- Stability: Stable in recommended storage conditions
- Storage Conditions: 1. Ambient Temp (23 to 27 °C) √ (Store in a cool place. Keep containers tightly closed in a dry and well ventilated place)

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

1.261

Temp.:

25 °C

Remarks on result:

other: logKow was reported to be 1.261±0.084

Details on results:

The Partition coefficient (POw) of the test chemical was determined to be -1.261±0.084 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	160.913/ 3470.011	0.046	-1.334	-1.261±0.084
Assay-2	1/1	30	160.913/ 3470.011	0.046	-1.334	-1.261±0.084
Assay-3	2/1	20	160.913/ 3470.011	0.046	-1.334	-1.261±0.084

 

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	160.913/3470.011	0.046	-1.334	-1.261±0.084
Assay-2	1/1	30	160.913/3470.011	0.046	-1.334	-1.261±0.084
Assay-3	2/1	40	160.913/3470.011	0.046	-1.334	-1.261±0.084

 

Table 3

Assay	Ratio (n-octanol/water)	C n-octanol/ C water	Pow	Log Pow	Mean of Log Pow
Assay-1	1/2	160.913/ 3470.011	0.046	-1.334	-1.261±0.084
Assay-2	1/1	160.913/ 3470.011	0.046	-1.334
Assay-3	2/1	160.913/ 3470.011	0.046	-1.334

 

 

 

 

Conclusions:

The Partition coefficient (POw) on soil and on sewage sludge of the test chemical was determined to be -1.261 ± 0.084 at 25 °C.

Executive summary:

The Partition coefficient (Pow) of test chemical at 25°C was estimated according to the OECD Guideline No. 107,”Shake Flask Method”.In this method the different volumes of a stock solution in n-octanol (pre saturated with water) by accurately weighing 0.2211 gm of test item which was introduced into 100 ml of n-octanol. The pH of aqueous phase (water phase) before the experiment was 6.3 and after the experiment for 1:1, 1:2 and 2:1 ratio was 6.1, 7.6 and 7.7 respectively. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases.The log Pow value was determined to be -1.261 ± 0.084 at 25°C temperature. By considering this log Pow value it can be concluded that test chemical is hydrophilic in nature.

Description of key information

Based on the available data from study report,the Partition coefficient (Pow) of test chemical at 25°C was estimated according to the OECD Guideline No. 107,”Shake Flask Method”. In this method the different volumes of a stock solution in n-octanol (pre saturated with water) by accurately weighing 0.2211 gm of test item which was introduced into 100 ml of n-octanol. The pH of aqueous phase (water phase) before the experiment was 6.3 and after the experiment for 1:1, 1:2 and 2:1 ratio was 6.1, 7.6 and 7.7 respectively. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases. The log Pow value was determined to be -1.261 ± 0.084 at 25°C temperature. By considering this log Pow value it can be concluded that test chemical is hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):

-1.261

at the temperature of:

25 °C

Additional information

Based on the available data in a key study from study report,the Partition coefficient (Pow) of test chemical at 25°C was estimated according to the OECD Guideline No. 107,”Shake Flask Method”. In this method the different volumes of a stock solution in n-octanol (pre saturated with water) by accurately weighing 0.2211 gm of test item which was introduced into 100 ml of n-octanol. The pH of aqueous phase (water phase) before the experiment was 6.3 and after the experiment for 1:1, 1:2 and 2:1 ratio was 6.1, 7.6 and 7.7 respectively. After centrifugation, both the aqueous phase and octanol phase were analysed by HPLC. The partition coefficient were calculated, from the measured concentration of test chemical in the organic and aqueous phases. The log Pow value was determined to be -1.261 ± 0.084 at 25°C temperature.

In a supportingstudy from peer reviewed journal andsecondary source,the partition coefficient (log Pow) value of the test chemical was determined by OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method) and was evaluated to be -2.97.

Additional studyfromsecondary source and modelling databaseindicates that the octanol waterpartition coefficient (log Pow) value of the test chemical was estimated to be -1.88.

Thus, based on the available information, the logPow valueof the test chemical ranges from -2.97 to -1.26, respectively. On the basis of this value, test chemical can be considered to behydrophilic in nature.