4-[(4-HYDROXYPYRIMIDIN-2-YL)AMINO]BENZONITRILE

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:

An excess of product is shaked with solvent during 24 hours at 20 deg C. After filtration the concentration in solution is determined with UV spectrometry.

GLP compliance:

not specified

Type of method:

other: no data

Water solubility:

0.01 g/L

Temp.:

20 °C

pH:

7.3

Conclusions:

Interpretation of results:: slightly soluble (0.1-100 mg/L)
The water solubility of T002487 was determined to be <0.01 g/L at 20°C.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

09 March - 21 July 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:

flask method

Specific details on test material used for the study:

- Batch n°: M15GC2731
- Analytical purity: 99.8%
- Expiration date: 23 July 2016
- Storage condition: at room temperature protected from light

Key result

Water solubility:

0.007 g/L

Conc. based on:

test mat. (dissolved fraction)

Remarks:

concentration analysed after centrifugation

Loading of aqueous phase:

0.064 g/L

Incubation duration:

>= 24 - <= 72 h

Temp.:

20 °C

pH:

>= 6.2 - <= 6.4

Details on results:

The results for the samples taken at 24, 48 and 72 hours are given in the table in the next section. The maximum difference (MD) of the concentrations determined in the 24, 48 and 72 hour test samples was ≤ 15%. Based on this, the water solubility of the test item is given as the mean value of the analysed concentrations.
A small response at the retention time of the test item was observed in the pretreated sample from the blank water mixture. Similar responses were found in the analytical blanks.

The results for the samples taken at 24, 48 and 72 hours are given in the table underneath.

Stirring time (hours)	Analysed concentration (g/L)	Mean (g/L)	Maximum Difference (MD) (%)	pH
24	0.00658	0.00673	3.4	6.2
48	0.00681			6.4
72	0.00679			6.4

Conclusions:

The flask method was applied for the determination of the water solubility of JNJ-40370226-AAA (T002487).
The water solubility of the test item at 20°C was 0.00673 g/L. T002487 is thus considered only slightly soluble.
The pH of the aqueous samples was 6.2 – 6.4.

Description of key information

The water solubility of T002487 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, 2016) using the flask method and was determined to be 0.00673 g/L at 20°C and pH 6.2 - 6.4. The test substance T002487 is thus only slightly soluble.

Key value for chemical safety assessment

Water solubility:

0.007 g/L

at the temperature of:

20 °C

Additional information

A supporting study (J&J PRD, 2003) with insufficient documentation, and therefore assigned as Klimisch 4 study, concluded that the water solubility of T002487 is <0.01 g/L at 20°C, which is in line with the result of the key study by Ciric (2016).