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Partition coefficient

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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:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Principles of method if other than guideline:
The partition Coefficient n-octanol/water of test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate (CAS no. 84051-87-6) was determined by the Reverse Phase High Performance Liquid Chromatographic 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 : 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate
- Molecular formula: C19H23N4O2S.C2H3O2
- Molecular weight: 430.5264 g/mol
- SMILES: CCN(CCO)c1ccc(cc1)/N=N/c2[n+](c3ccc(cc3s2)OC)C.CC(=O)[O-]
- InChI: 1S/C19H23N4O2S.C2H4O2/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-2(3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,3,4)/q+1;/p-1
- Substance type: Organic
- Physical state: Liquid
- Batch no.: YPA-2016
- Physical Appearance: free flowing blue liquid
- 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:
1.297
Temp.:
25 °C
pH:
5.7
Remarks on result:
other: logKow was reported to be 1.297 ± 0.007
Details on results:
The Partition coefficient (Pow) of the 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate (CAS No. 84051-87-6) was determined to be 1.297 ± 0.007 at 25°C

Test substance

K

LogK

Log Pow by Generalized Calibration Graph

Mean of logPow ± S.D

Tr1

1.150

0.223

-0.652

1.292

1.297± 0.007

Tr2

1.152

0.225

-0.648

1.302

Conclusions:
The partition coefficient(n-octanol/water) of test substance 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate (CAS No. 84051-87-6) was determined as per the HPLC method (OECD Guideline-117). The Log Pow value was determined to be 1.297 ± 0.007 at 25°C.
Executive summary:

The partition Coefficient n-octanol/water of test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate (CAS No. 84051-87-6) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 492 mg/l(calculated according to density). The pH of test substance was 5.7. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, Naphthalene, Allyl phenyl ether, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate was determined to be 1.297 ± 0.007 dimensionless at 25°C. On the basis of this value, test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate can be considered to be hydrophilic in nature.

Description of key information

The partition Coefficient n-octanol/water of test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate (CAS No. 84051-87-6) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 492 mg/l(calculated according to density). The pH of test substance was 5.7. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, Naphthalene, Allyl phenyl ether, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate was determined to be 1.297 ± 0.007 dimensionless at 25°C. On the basis of this value, test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate can be considered to be hydrophilic in nature.

Key value for chemical safety assessment

Log Kow (Log Pow):
1.297
at the temperature of:
25 °C

Additional information

The partition Coefficient n-octanol/water of test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate (CAS No. 84051-87-6) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 117 for testing of Chemicals. A test item solution was prepared by accurately pipetting 4 microlitre of test item and diluted with Acetonitrile up to 10 ml. Thus, the test solution concentration was 492 mg/l(calculated according to density). The pH of test substance was 5.7. The reference substances were chosen according to functional similarity with the test substance and calibration graph was prepared. The reference substances were 4-Acetylpyridine, Benzene, Biphenyl, Cinnamyl alcohol, 4-Methylbenzyl alcohol, Benzyl alcohol, Toluene, Ethylbenzene, Naphthalene, Allyl phenyl ether, n-Butylbenzene, having Pow value ranging from 0.5 to 4.6. The Log Pow value of the test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate was determined to be 1.297 ± 0.007 dimensionless at 25°C. On the basis of this value, test chemical 2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]azo]-6-methoxy-3-methylbenzothiazolium acetate can be considered to be hydrophilic in nature.