Benzonitrile, 4-formyl-3-methoxy-

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2018-02-23 to 2018-03-15

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

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:

no

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

4-formyl-3-methoxybenzonitrile

EC Number:

804-777-4

Cas Number:

21962-45-8

Molecular formula:

C9 H7 NO2

IUPAC Name:

4-formyl-3-methoxybenzonitrile

Test material form:

solid

Specific details on test material used for the study:

Name: Methoxynitrilaldehyd
CAS-No.: 21962-45-8
Batch-No.: BXR8012
Physical State at Room Temperature: Solid
Colour: White
Expiry date: October 24, 2019
Storage: At room temperature (20 +/- 5 °C) in the dark

Results and discussion

Water solubility

Key result

Water solubility:

308 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

1.5 g/L

Incubation duration:

>= 24 - <= 72 h

Temp.:

20 °C

pH:

ca. 6.2

Details on results:

The analytical method for the determination complied with the following validity criteria:
Linearity: Correlation coefficient of calibration curve was ≥ 0.999.
Specificity: No interference for target analyte was observed.
Accuracy: The mean recovery values of samples fortified with the analyte was determined to be 100 % for both low and high fortification level.
Precision: The relative standard deviation of repeated analysis of five independent fortification samples was 1.4 % resp. 0.4 %.
Repeatability of Injection: One standard solution was injected five times. The relative standard deviation was 0.03 %.

Applicant's summary and conclusion

Conclusions:

Corresponding to the analyses the water solubility was determined to be 308 mg/L at 20 °C. Moderate water solubility was found (> 100 - 1,000 mg/L).

Executive summary:

Title: Methoxynitrilaldehyd: Determination of the Water Solubility

Guidelines/Recommendations:

OECD Guidelines for Testing of Chemicals, Guideline No.105, ”Water Solubility”; adopted July 27, 1995

Commission Regulation (EC) No 440/2008, Annex, Part A, Methods for the determination of physico-chemicals properties, A6 "Water Solubility", May 2008

Product Properties Test Guideline of the United States Environment Protection Agency (EPA), OPPTS 830.7840 Water Solubility: Column Elution Method; Shake Flask Method, March 1998

Purpose:

The purpose of this study was to evaluate the solubility of the test item in water which is specified by the saturation mass concentration of the test item in water at a specified temperature.

Results:           

The water solubility of the test item was determined using the shake flask method. The saturation mass concentrations of the test item were determined using UPLC / UV-VIS.

The results showed no tendency to increase and met all validity criteria, therefore the study is considered to be valid. Corresponding to the analyses the water solubility was determined to be 308 mg/L at 20 °C.

This study is classiefied acceptable and satisfies the guideline requirements for water solubility studies.