2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

07 September 2016 - 22 December 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Test guideline 3

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

Test material

Test material information

Constituent 1

Reference substance name:

2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one

EC Number:

278-009-6

EC Name:

2,4-dihydro-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3H-1,2,4-triazol-3-one

Cas Number:

74853-07-9

Molecular formula:

C19H21N5O2

IUPAC Name:

4-{4-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]PHENYL}-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

Test material form:

solid: particulate/powder

Details on test material:

- Name of test material (as cited in study reports): JNJ-1802905-AAA (T001328)
- Physical state: solid
- Appearance: Purple powder

Specific details on test material used for the study:

- Batch n°: I16AB0441
- Expiration date: 30 January 2018
- Analytical purity: 98% and 100% (based on acid and base titration assay respectively)
- Storage condition of test material: At room temperature

Results and discussion

Water solubility

Key result

Water solubility:

0.114 mg/L

Conc. based on:

test mat. (dissolved fraction)

Remarks:

concentration analysed after centrifugation

Temp.:

20 °C

pH:

>= 6.8 - <= 8

Details on results:

Preliminary test
The content of test item dissolved in the water sample was 35.3 µg/L after two centrifugation steps and 25.3 µg/L after three centrifugation steps.

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 = 10) was ≤ 30.00% 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 ≤ 30.00%. Based on this, the water solubility of the test item is given as the mean value of these measurements.
The turbidity of the blank column eluates and the low flow rate eluate was < 0.2 NTU. The turbidity of the high flow rate eluate was 0.250 NTU. This did not impact the study, because the measured concentrations in the samples taken at a flow rate of 24 mL/h were equal to the measured concentrations in the samples taken at a flow rate of 12 mL/h, which had a turbidity of < 0.2 NTU.
No test item was detected in the samples from the blank column.

Any other information on results incl. tables

Flow rate (mL/h)	Mean^1 (mg/L)	CV (%)	Mean² (mg/L)	MD(%)	pH
24	0.115	1.28	0.114	0.54	8.0
12	0.114	2.07			6.8

¹Mean of the concentrations obtained at one flow rate.

²Mean of the concentrations obtained at both flow rates.

 

Applicant's summary and conclusion

Conclusions:

The column elution method was applied for the determination of the water solubility of JNJ-1802905-AAA (T001328).
The water solubility of the test item at 20°C was 0.114 mg/L.
The pH of the aqueous samples was 6.8 – 8.0.