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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
27-02-2018 – 03-03-2018
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
Experimental test result performed using standard test guidelines
Qualifier:
according to guideline
Guideline:
other: Shake Flask Method
Principles of method if other than guideline:
The water solubility determination of test item Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate was done as per the OECD guideline 105 by spectrophotometric analytical method as per OECD 101.
GLP compliance:
no
Type of method:
other: spectrophotometric analytical method
Specific details on test material used for the study:
- IUPAC name: Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate- Molecular formula: C23H26N3.C2H3O2- Molecular weight: 403.5231g/mole- Smiles : CC(=O)[O-].CC1(C2=CC=CC=C2[N+](=C1C=CC3=CC=C(C=C3)N(C)CCC#N)C)C- Inchl: 1S/C23H26N3.C2H4O2/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;1-2(3)4/h5-6,8-15H,7,17H2,1-4H3;1H3,(H,3,4)/q+1;/p-1- Substance type: Organic- Physical state: Greenish lustourous liquid
Water solubility:
255 902 mg/L
Temp.:
25 °C
Remarks on result:
other: not specified

WATER SOLUBILITY: PRELIMINARY TEST

0.1g of test item was taken in 100 ml beaker. DI water was added in increasing amount in sequence of 0.1 ml, 0.5 ml, 1.0 ml, 2.0 ml, 10.0 ml and 100.0 ml with intermediate stirring.

For highly soluble substances: Preliminary water solubility of test item was found 0.1g in 2 ml DI water. Five times the concentration recoded from preliminary solubility was used for confirmatory study.

WATER SOLUBILITY: CONFIRMATORY TEST

Five times the concentration recoded from preliminary solubility =10000 mg/L × 5 = 50000 mg/L was used for confirmatory study. Two separate solution of 5000 mg in 100 ml DI water were prepared and kept for stirring for 48 hrs and 72 hrs. After the completion of stirring period the absorbance for all the two solution were recorded and concentration was detected on the basis of standard curve. Table 2 refers to the same.

 

Sample stirring

 

Concentration obtained on the basis of standard curve

 

Dilution factor

 

Solubility value obtained (mg/L)

 

24 hour

 

-

 

-

 

-

 

48 hour

 

5.5222

 

40000

 

220888

 

72 hour

 

7.2729

 

40000

 

290916

 

Considering the water solubility for 48 hrs and 72 hrs the mean water solubility was calculated as follows:

Mean water solubility value for 48 hour run sample + 72 hour run sample

=(220888+290916)/2

=255902 mg/L

Conclusions:
The water solubility for the test item Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate was found to be 255902 mg/L at 25°C.
Executive summary:

The water solubility determination of test item Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate was done as per the OECD guideline 105 byspectrophotometric analytical method as per OECD 101. The solubility of Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate in water was found to be 255902 mg/L at 25°C. Thus the chemical is considered to be very soluble in water.

Description of key information

The water solubility for the test item Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate was found to be 255902 mg/L at 25°C.

Key value for chemical safety assessment

Water solubility:
255 902 mg/L
at the temperature of:
25 °C

Additional information

The water solubility determination of test item Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate was done as per the OECD guideline 105 byspectrophotometric analytical method as per OECD 101. The solubility of Reaction mass of 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl- & acetate in water was found to be 255902 mg/L at 25°C. Thus the chemical is considered to be very soluble in water.