Purine-2(3H),6(1H)-dione

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

GLP compliance:

yes

Type of method:

flask method

Specific details on test material used for the study:

Purity: > 99%

Key result

Water solubility:

15.84 mg/L

Conc. based on:

test mat. (dissolved fraction)

Temp.:

20

pH:

7

Remarks on result:

other: No pH reported; assumed to be neutral

Water Solubility Determination

Linearity:

Standard Number	Concentration (mcg/mL)	Area
Lin 1	1.6750	466.74713
Lin 2	3.3500	748.51031
Lin 3	5.0250	1027.11169
Lin 4	6.7000	1305.82690
Lin 5	10.0500	1931.6461
Lin 6	13.4000	2568.9241
Correlation Coefficient		1.000
Slope		1.794E+02
Intercept		1.397E+02

Results:

Sample ID	Dilution Factor	Area (Counts)	Corrected Area (Counts)	% AI (Individual)	Avg. (mg.ml)	Solubility (mg/L)
						% AI Grand Avg.	SD
Distilled water blank		96.81097				15.84	0.08
		99.62799
F1 R1	2.5	1338.58240	1240.36292	16.01	15.92
F1 R1	2.5	1327.96802	1229.74854	15.88
F1 R2	2.5	1335.30127	1237.08179	15.97
F1 R2	2.5	1322.67529	1224.45581	15.81
F2 R1	2.5	1316.22058	1218.00110	15.73	15.77
F2 R1	2.5	1328.49817	1230.27869	15.88
F2 R2	2.5	1323.11133	1224.89185	15.81
F2 R2	2.5	1310.32678	1212.10730	15.65
F3 R1	2.5	1332.44934	1234.22986	15.93	15.83
F3 R1	2.5	1302.43347	1204.21399	15.55
F3 R2	2.5	1331.90027	1233.68079	15.93
F3 R2	2.5	1330.53357	1232.31409	15.91

Note: Average Distilled Water Blank Response area = 99.62799

Conclusions:

The water solubility of the test substance was determined to be 15.84 mg/L.

Executive summary:

The water solubility of the test substance was performed by the shake-flask method, according to OPPTS 830.7840 and OECD TG 105 and EEC Test Method A6. Once each day for three consecutive days, a saturated solution of the test substance in water was prepared for a total of three preparations. Approximately 0.1 grams of test substance were weighed into separate vessels and 50 mL of distilled water was added. After each preparation, the flasks were tightly stoppered, then placed into a water bath and agitated at a temperature of 30°C. The first prepared flask was agitated for 3 days; the second and third flask was agitated two days and one day, respectively. The start times were staggered, so all flasks would be ready for High Performance Liquid Chromatography (HPLC) on the same day. After this time, the flasks were removed from the water bath and re-equilibrated at the test temperature of 20°C for an additional 24 hours with occasional shaking. The solutions were then passed through a PTFE 0.20 µm syringe filter and the concentration was determined in duplicate by HPLC. At the beginning of the analysis, the HPLC was equilibrated until it gave a stable, consistent chromatogram. The standards and samples were injected at consistent time intervals in order to maintain a steady baseline. Solvent blanks, standards, and distilled water blanks were run, all samples were run in duplicate. The peak areas of the agitated samples were corrected to account for the distilled water blanks. Following up to 12 sample injections, a standard was run to confirm system stability and calibration. All calculations were performed using Excel with full precision. Minor differences found between the values were reported and those obtained if calculated manually. Statistical analysis was limited to the calculation of the mean and standard deviation. The water solubility of the test substance was determined to be 15.84 mg/L.

Description of key information

OECD Guideline 105

Key value for chemical safety assessment

Water solubility:

15.84 mg/L