4-bromo-2,2-diphenylbutanenitrile

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

no data

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

other: Insufficient documentation for an assessment of reliability.

Principles of method if other than guideline:

no data

GLP compliance:

not specified

Type of method:

other: no data

Water solubility:

< 0.001 other: g/100 mL solution

Conclusions:

The water solubility of T000625 is determined to be < 0.001 g/100 mL.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

13 September - 25 November 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

column elution method

Specific details on test material used for the study:

- Batch n°: I16AB0081
- Analytical purity: 99.3%
- Expiration date: 11 January 2018
- Storage condition: at room temperature

Key result

Water solubility:

< 0.01 mg/L

Conc. based on:

test mat. (dissolved fraction)

Temp.:

20 °C

pH:

>= 7.6 - <= 7.7

Details on results:

Preliminary test
The content of test item dissolved in the water sample was < 10 mg/L.

Main test
The results for the samples taken at a flow rate of 12 and 24 mL/h are given in the table in the next section.
The coefficient of variation (CV) (n = 7) was ≤ 30% at both flow rates. It demonstrated that the system was equilibrated at all flow rates.
The maximum difference (MD) on the mean values of the samples at both flow rates was also ≤ 30%. Based on this, the water solubility of the test item is given as the mean value of these measurements. The turbidity of the eluates was < 0.2 NTU. According to this, no undissolved particles were detected in the eluates.
A small response at the retention time of the test item was observed in one of the samples from the blank column at a flow rate of 12 mL/h. This was probably due to carry-over. No test item was detected in the samples from the blank column.

The results for the samples taken at a flow rate of 12 and 24 mL/h are given in the table below.

Flow rate (mL/h)	Mean (n=7) (mg/L)	CV (%)	Mean (mg/L)	Maximum Difference (MD) (%)	pH
24	0.0027	19.74	< 0.01	11.61	7.6
12	0.0031	11.87			7.7

Conclusions:

The column elution method was applied for the determination of the water solubility of JNJ-1597622-AAA (T000625).
The water solubility of the test item at 20°C was < 0.01 mg/L.
The pH of the aqueous samples was 7.6 – 7.7.

Description of key information

The water solubility of T000625 was determined in a GLP study performed according to the OECD Guideline 105, EU Method A.6 and EPA OPPTS 830.7840 (Klimisch 1, Ciric, 2017) using the column elution method and was determined to be < 0.01 mg/L at 20°C and pH 7.6 - 7.7.

Key value for chemical safety assessment

Water solubility:

0.01 mg/L

at the temperature of:

20 °C

Additional information

A supporting study (J&J PRD) with insufficient documentation, and therefore assigned as Klimisch 4 study, concluded that the water solubility of T000625 is < 0.001 g/100mL solution, which is in line with the result of the key study by Ciric (2017).