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Physical & Chemical properties

Partition coefficient

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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:
Data is from experimental study performed using standard OECD Guideline.
Qualifier:
according to guideline
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 chemical sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS No. 93859-32-6) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals.
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
- Name of test material (IUPAC name): sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate- Common name: sodium 5-(aminosulphonyl)-2-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]benzoxazolesulphonate- Molecular formula: C20H20N3NaO8S2- Molecular weight: 517.513 g/mol- InChl: 1S/C20H21N3O8S2.Na/c1-3-23(4-2)13-6-5-12-9-15(19(24)30-18(12)10-13)20(33(27,28)29)22-16-11-14(32(21,25)26)7-8-17(16)31-20;/h5-11,22H,3-4H2,1-2H3,(H2,21,25,26)(H,27,28,29);/q;+1/p-1- Substance type: Organic- Physical state: Solid- Batch No./ Lot no.: FG/16-17/0003- Physical Appearance: Yellow colored 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). 2. In Refrigerator (4 °C) and 3. In Freezer (-10 To 0 °C)
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
1.141
Temp.:
25 °C
pH:
6.6
Remarks on result:
other: Log Pow value reported as 1.141 ± 0.047
Details on results:
The Partition coefficient (Pow) of the sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS No. 93859-32-6) was determined to be 1.141 ± 0.047 at 25°C

Table 1: Results of test substance

Test substance

K

Log k

Log Pow

by Generalized Calibration Graph

Mean of Log Pow± S.D.

tR1

0.853

-0.092

-1.032

1.174

1.141 ± 0.047

 

tR2

0.86

-0.085

-1.068

1.108

Conclusions:
The partition coefficient(n-octanol/water) of test substance sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS No. 93859-32-6) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.141 ± 0.047 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of chemical sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS No. 93859 -32 -6) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately weighing 4 mg of test item and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.6. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were Biphenyl, 4-Acetylpyridine, Toluene, Ethylbenzene, n-Butylbenzene, Cinnamic Acid having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.141 ± 0.047 at 25°C. On the basis of this value, the test substance sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate can be considered to be hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of chemical sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS No. 93859 -32 -6) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals (Sustainability Support Services (Europe) AB, Report no. UERL/PC/013-03, 2017). A test item solution was prepared by accurately weighing 4 mg of test item and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.6. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were Biphenyl, 4-Acetylpyridine, Toluene, Ethylbenzene, n-Butylbenzene, Cinnamic Acid having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.141 ± 0.047 at 25°C. On the basis of this value, the test substance sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.141
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of chemical sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate (CAS No. 93859 -32 -6) was determined by the Reverse Phase High Performance Liquid Chromatography method according to OECD Guideline No. 117 for testing of Chemicals (Sustainability Support Services (Europe) AB, Report no. UERL/PC/013-03, 2017). A test item solution was prepared by accurately weighing 4 mg of test item and diluted with ACN up to 10 ml. Thus, the test solution concentration was 400 mg/l. The pH of test substance was 6.6. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were Biphenyl, 4-Acetylpyridine, Toluene, Ethylbenzene, n-Butylbenzene, Cinnamic Acid having Pow value ranging from 0.5 to 4.6. The Log Pow value was determined to be 1.141 ± 0.047 at 25°C. On the basis of this value, the test substance sodium 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-5-sulfamoyl-2,3-dihydro-1,3-benzoxazole-2-sulfonate can be considered to be hydrophilic in nature.