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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:
Experimental starting date: 17 July 2017 Experimental completion date: 29 September 2017.
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Specific details on test material used for the study:
Identification: FRET 14-0383
Chemical name: Octahydro-1-(methoxymethylene)-4,7-methano-1H-indene, mixture of isomers
Description: clear colorless liquid
Batch number: GM435-17
Purity: 95.2%
Expiry date: 01 January 2019
Storage conditions: approximately 4 °C, in the dark
Key result
Water solubility:
ca. 0.004 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
pH:
>= 6.3 - <= 7.1
Details on results:
Preliminary test:
The preliminary estimate of the water solubility at 20.0 ± 0.5 °C was approx. 5.2 x 10^-3 g/L. The solution had a pH of 4.4.

Validation
The linearity of the detector response with respect to concentration for the GC-MS method was assessed over the nominal concentration range of 1 to 10 mg/L. The results were satisfactory with a correlation coefficient (r) of 0.999 being obtained.
The linearity of the detector response with respect to concentration for the HPLC method was assessed over the nominal concentration range of 1 to 20 mg/L. The results were satisfactory with a correlation coefficient (r) of 1.000 being obtained.

Intermediate Test 1 and 2

The concentration (g/L) of test item in the sample solutions is shown in the following table:

Sample Number

Time Shaken at

30 ºC (hours)

Concentration (g/L)

Solution pH

1

24½

2.23 x 10-3

5.6

2

48½

9.99 x 10-4

5.2

3

72½

5.93 x 10-4

5.0

4

1

5.17 x 10-3

6.4

5

2

2.35 x 10-3

6.2

6

3

4.21 x 10-3

6.5

Definitive test:

The mean peak heights relating to the standard and sample solutions are shown in table below.

Solution

Mean Peak Area

Standard 5.16 mg/L

2.2015 x 105

Standard 5.16 mg/L

2.1374 x 105

Matrix blank

none detected

Sample 1A

7.7923 x 105

Sample 1B

7.7469 x 105

Sample 2A

4.7259 x 105

Sample 2B

4.5944 x 105

Sample 3A

6.2567 x 105

Sample 3B

6.2962 x 105

Standard 5.16 mg/L

2.1896 x 106

Standard 5.16 mg/L

2.1558 x 106

Sample 4A

7.5605 x 105

Sample 4B

7.3463 x 105

Sample 5A

6.2524 x 105

Sample 5B

5.8553 x 105

Sample 6A

3.4107 x 105

Sample 6B

3.2024 x 105

The concentration (g/l) of test material in the sample solutions is shown in the table below.

Sample Number

Time Shaken at

30 ºC (hours)

Concentration (g/L)

Solution pH

1

1

3.70 x 10-3

7.0

2

2

2.22 x 10-3

7.0

3

3

2.99 x 10-3

7.1

4

24

3.54 x 10-3

6.4

5

48

2.88 x 10-3

6.6

6

72

1.57 x 10-3

6.3

Conclusions:
The water solubility of FRET-14-0383 was determined to be 3.7 x 10^-3 mg/L @ 20 ± 0.5 °C using OECD TG 105 (Water solubility) using the flask method in compliance with GLP.

Executive summary:

The water solubility of FRET-14-0383 was determined to be 3.7 x 10^-3 mg/L @ 20 ± 0.5 °C using OECD TG 105 (Water solubility) using the flask method in compliance with GLP.

Description of key information

The water solubility of FRET-14-0383 was determined to be 3.7 x 10^-3 mg/L @ 20 ± 0.5 °C using OECD TG 105 (Water solubility) using the flask method in compliance with GLP.

Key value for chemical safety assessment

Water solubility:
0.004 mg/L
at the temperature of:
20 °C

Additional information