1-benzyl-3-carbamoylpyridinium chloride

pH

Administrative data

Endpoint:

pH

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

05. Sep. - 13. Oct. 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

05. Sep. - 13. Oct. 2016

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

Adopted 27. July 1995

Deviations:

no

GLP compliance:

no

Other quality assurance:

ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)

Type of method:

flask method

Key result

Water solubility:

ca. 489 g/L

Conc. based on:

test mat.

Incubation duration:

> 24 - < 72 h

Temp.:

20 °C

pH:

ca. 1.85

The data from the UV-Vis spectroscopy and the Potentiometric titration are summarized in the following table. The mean value for the water solubility is 480 g/L determined via UV-Vis spectroscopy and 497 g/L determined via potentiometric titration. The arithmetic mean for all measurements of the water solubility is 489 g/L.

Table 1: Results

Sample	Weigh-in [g]	Calculated water solubility [g/L]		pH [-]
		UV-Vis spectroscopy	Potentiometric titration
Blank	-	-	-	5.91
5307/16 -A	10.044	483	497	1.81
5307/16 -B	10.140	479	494	1.86
5307/16 -C	10.092	478	501	1.87

Conclusions:

1-Benzyl-3-carbamoyl-pyridinium, chloride is freely soluble with a mean determined water solubility of 489 g/L. The water solubility was determined via UV-Vis spectroscopy with 480 g/L and via potentiometric titration with 497 g/L. For both measurements the pH of the solution was assigned as about 2.

Executive summary:

The water solubility of 1-Benzyl-3-carbamoyl-pyridnium, chloride was determined in accordance with OECD Guideline 105, flask method. The water solubility was determined in triplicate at three different time points (24 h, 48 h, 72 h) at a temperature of 20 ± 1 °C.

All measurements both with UV-Vis spectroscopy and potentiometric titration indicate a freely solution of 1-Benzyl-3-carbamoyl-pyridinium, chloride at 20 °C. The mean water solubility determined with UV-Vis spectroscopy is 480 g/L. Similar to this result the Potentiometric titration indicates a slightly higher mean water solubilty of 497 g/L. The arithmetic mean for all measurements of the water solubility is 489 g/L

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: OECD Guideline 105 (Water solubility)

Version / remarks:

Adopted 27. July 1995

Deviations:

no

GLP compliance:

no

Other quality assurance:

ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)

Test material

Test material information

Constituent 1

Reference substance name:

1-Benzyl-3-carbamoyl-pyridinium, chloride

Cas Number:

5096-13-9

Molecular formula:

C13H13ClN2O

IUPAC Name:

1-Benzyl-3-carbamoyl-pyridinium, chloride

Test material form:

solid

Specific details on test material used for the study:

White powder

Reagents

Reagent:

water

Results and discussion

pH value

Key result

pH value:

ca. 2

Temp.:

20 °C

Concentration:

ca. 490 g/L

Any other information on results incl. tables

Table 1: pH in accordance of dissolved substance.

Sample	Weigh-in [g]	Calculated water solubility [g/L]		pH [-]
		UV-Vis spectroscopy	Potentiometric titration
Blank	-	-	-	5.91
5307/16 -A	10.044	483	497	1.81
5307/16 -B	10.140	479	494	1.86
5307/16 -C	10.092	478	501	1.87

Applicant's summary and conclusion

Conclusions:

The determined pH is about 2 for a satured solution at 20°C.

Executive summary:

In the context of an experiment to determine the water solubility (OECD 107) of 1-Benzyl-3-carbamoyl-pyridinium, chloride, the pH was as well established. The mean pH at 20°C for a saturated solution was determined with 1.84.