Copper diformate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

from 16 September 2020 to 22 September 2020

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Study period:

from 16 September 2020 to 22 September 2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

other: CIPAC method MT 181

Deviations:

no

GLP compliance:

yes

Key result

Medium:

n-octanol

Solubility:

< 0.001 g/L

Temp.:

20 °C

Test substance stable:

not determined

 

Sample	Amount of test item (g)	Concentration (mg/L)	Observations
1	0.00014	1.4	Clear colorless liquid containing undissolved excess test item
2	0.00015	1.5	Clear colorless liquid containing undissolved excess test item
3	0.00065	6.5	Clear colorless liquid containing undissolved excess test item
4	0.00060	6.0	Clear colorless liquid containing undissolved excess test item
5	0.00096	9.6	Clear colorless liquid containing undissolved excess test item
6	0.00114	11.4	Clear colorless liquid containing undissolved excess test item
7	0.00209	20.9	Clear colorless liquid containing undissolved excess test item
8	0.00194	19.4	Clear colorless liquid containing undissolved excess test item
9	0.00533	53.3	Clear colorless liquid containing undissolved excess test item
10	0.00530	53.0	Clear colorless liquid containing undissolved excess test item
11	0.01043	104	Clear colorless liquid containing undissolved excess test item
12	0.01035	104	Clear colorless liquid containing undissolved excess test item

Conclusions:

The n-octanol solubility of the test item has been determined to be less than 1.4 x 10-3 g/L at 20.0 ± 0.5 °C.

Executive summary:

The determination was carried out using Method CIPAC MP 181.

The solubility in n-octanol for Copper diformate hase been determined to be 0.0014 g/L at 20°C.

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2019-05-31 to 2019-07-26

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

27 July 1995

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

30 May 2008

GLP compliance:

yes (incl. QA statement)

Type of method:

flask method

Key result

Water solubility:

ca. 98.6 g/L

Conc. based on:

test mat. (dissolved fraction)

Loading of aqueous phase:

600 g/L

Temp.:

20 °C

pH:

3.7 - 4

Visual

The water solubility in the visual preliminary test was observed to be in the range of 32.7 to 49.0 g/L.

Table 1: copper concentrations (mg/L) and the calculated test item concentrations (g/L)

Sample number	Time shaken at ~ 30 ºC (hours)	Copper concentration (mg/L)	Mean copper concentration (mg/L)	Mean test item concentration (g/L)	Solution pH
1A	72	3.259 x 10^4	3.258 x 10^4	97.2	3.7
1B	72	3.256 x  10^4
2A	48	3.407 x 10^4	3.405 x 10^4	102	4.0
2B	48	3.402 x 10^4
3A	24	3.254 x 10^4	3.250 x 10^4	97.0	3.8
3B	24	3.246 x 10^4

On completion of the equilibration period, the samples were clear, blue solutions with excess test item present at the bottom of the test vessels. The solutions were decanted, avoiding excess test item prior to centrifugation. After centrifugation, the supernatant was taken for analysis. The supernatant was visually observed to be clear/blue and free from undissolved test item.

As the water solubility was determined during the preliminary test to be above 10-2 g/L, the flask shaking test was performed.

All individual water solubility results were within ± 15% of the mean, thus satisfying the criteria specified in the guidelines.

Conclusions:

The water solubility of the test item has been determined to be 98.6 g /L of solution at 20.0 ± 0.5 ºC.

Executive summary:

The water solubility of the test item has been determined to be 98.6 g/L of solution at 20.0 ± 0.5 °C, using the flask method, designed to be compatible with Method A.6 Water Solubility of Commission Regulation (EC) No. 440/2008 of 30 May 2008 and Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

Data source

Reference

Reference Type:

other: Calculation

Title:

Calculation of partition coefficient based solubility in water and octanol

Author:

ERM

Year:

2020

Bibliographic source:

not applicable

Report date:

2020

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

Annex 1

Deviations:

no

GLP compliance:

no

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Copper diformate

EC Number:

208-865-8

EC Name:

Copper diformate

Cas Number:

544-19-4

Molecular formula:

CH2O2.1/2Cu

IUPAC Name:

copper diformate

Test material form:

solid: particulate/powder

Details on test material:

blue in colour

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

> -4.8

Temp.:

20 °C

pH:

7

Details on results:

The estimation method according to EU A.8 (annex 1) using the octanol and water solubility for Copper diformate was applied. The test item has a water solubility of 98.6 g/L and a octanol solubility of < 0.0014 g/ at 20 °C. The estimation results in a log Pow > -4.8 for Copper diformate.

Applicant's summary and conclusion

Conclusions:

A partition coefficient for Copper Diformate was determined based on estimation method P ow = saturation c(n-octanol)/ c(water).
The Partition coefficient for Copper Diformate Log Kow was estimated to be >-4.8 at 20°C according to estimation method (EU A.8, Annex 1)

Executive summary:

It is technically not feasible to measure an octanol-water partition coefficient for Copper Diformate by OECD 107. It may be possible to obtain a ratio of saturated water solubility (OECD 105) and saturated octanol solubility (CIPAC method MT 181). As the test item was undissolved in the highest dilution of the study , no exact n-Octanol solubility was determined and only a range could be specified. Therefore employing estimation method (EU A.8 , Annex 1) partition coefficient of >-4.8 Log Kow at 20°C was calculated.