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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
July-November 2013
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: A modern study conducted in compliance with GLP standards and followed OECD guidelines.
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
yes
Type of method:
column elution method
Specific details on test material used for the study:
Identifier: EXP1200078
Appearance: Very dark brown (almost black) viscous liquid
Batch: E00275-350
Sample Expiration Date: end-2013
Purity:100%
Key result
Water solubility:
ca. 2.1 mg/L
Temp.:
20 °C
pH:
ca. 9.05
Remarks on result:
other: 2.10 ± 0.20 mg/L (CV = 9.5%, N = 10)
Details on results:
The mean water solubility of EXP1200078 in reagent water at 20ºC was determined to be 2.10 ± 0.20 mg/L (CV = 9.5%, N = 10).

Table 1

Total Carbon Analyzer Instrumental Parameters

Instrument:

Shimadzu Model TOC-VCSH

Oven Temperature:

680ºC

Injection Volume:

50 microliters

Sparge Time:

240.0 seconds

Acid Addition:

1.5%

Table 2

Quality Control Samples of EXP1200078 in Reagent Water

 

Sample Number

(523C-195-)

 

Sample

Type

EXP1200078 Concentration

 

Percent2

Recovered

 

 

Column

Control

(mg C/L)

Measured1, 2

(mg C/L)

 

MAB-1

 

TOCW-1578

 

MAB-2

 

TOCW-1578

 

 

Matrix Blank

 

Matrix Control

 

Matrix Blank

 

Matrix Control

 

 

0.0

 

8.0

 

0.0

 

8.0

 

< LOQ

 

8.083

 

<LOQ

 

7.883

 

--

 

101.1

 

--

 

98.5

 

 

 

 

Main

 

Main

 

Blank

 

Blank

1   The limit of quantitation (LOQ) for the test substance in reagent water was 1.66 mg/L, calculated as the sum of the concentration of the lowest level calibration standard (1.00 mg C/L) and the overall mean background in the blank column samples (0.21 mg C/L) all divided by the %C in the test substance (72.86%).

2     Results were generated using Microsoft®Excel 2000 in full precision mode. Manual calculations may differ slightly.

3   Average of three replicates.

 

Table 3

Water Solubility ofthe Test Substanceat20ºC

Sample Number

(523C-195-)

Flow Rate

(ml/min)

Nominal Conc.

(g/L)

TOC

(mg C/L)

Mean TOC

± SD

(mg C/L)

Blank

NPOC

 (mg C/L)*

Mean Blank

NPOC ± SD

(mg C/L)

Corrected

Mean

TOC ± SD1

(mg C/L)

%C in Test Substance

± SD

Mean

Solubility

± SD3

(mg/L)

%

Difference

Overall Mean Solubility ± SD2

 (mg/L)

1

1.0

1.0

1.61

1.53 ± 0.06

0.16

0.14 ± 0.01

1.39 ± 0.06

72.86 ± 0.09

1.91 ± 0.08

17.5%

2.10 ± 0.20

2

1.0

1.0

1.50

(CV = 4.0%)

0.14

(CV = 10.1%)

(CV = 4.3%)

(CV = 0.1%)

(CV = 4.2%)

 

(CV = 9.5%)

3

1.0

1.0

1.58

 

0.12

 

 

 

 

 

 

4

1.0

1.0

1.52

 

0.14

 

 

 

 

 

 

5

1.0

1.0

1.46

 

0.14

 

 

 

 

 

 

6

0.5

1.0

2.08

1.94 ± 0.13

0.27

0.28 ± 0.03

1.66 ± 0.13

 

2.28 ± 0.18

 

 

7

0.5

1.0

2.03

(CV = 6.7%)

0.32

(CV = 9.1%)

(CV = 7.8%)

 

(CV = 7.9%)

 

 

8

0.5

1.0

1.97

 

0.27

 

 

 

 

 

 

9

0.5

1.0

1.84

 

0.26

 

 

 

 

 

 

10

0.5

1.0

1.77

 

0.26

 

 

 

 

 

 

 

SD = Standard Deviation; CV = Coefficient of Variation

TOC = TC – IC

Corrected Mean TOC = Mean TOC – Mean Blank NPOC

Mean Solubility = Corrected Mean TOC/ %C in Test Substance (72.86%)

% Difference = [Absolute value (mean solubility 1 ml/min – mean solubility 0.5 ml/min)]/[0.5 x (mean solubility 1 ml/min + mean solubility 0.5 ml/min)] x 100.

Overall Mean Solubility = Mean of the Mean Solubilities at both flow rates

Results were generated using Microsoft® Excel 2000 in full precision mode. Manual calculations may differ slightly.

 

* = Extrapolated values

 

1= For R = A-B where A has error a and B has error b, the error in R = Sqrt(a2+ b2) where A = Mean TOC and B = Mean Blank NPOC.

 

2= For R = A+B where A has error a and B has error b, the error in R = Sqrt(a2+ b2) where A = Mean Solubility (1 ml/min) and B = Mean Solubility (0.5 ml/min).

 

3= For R = A/B where A has error a and B has error b, error in R = R*Sqrt[(a/A)2+ (b/B)2] where A = Corrected Mean TOC and B = %C in Test Substance.

Appendix 5

Elemental % Carbon determination in Test Substance

 

Test Substance

 

%C

Mean %C ± SD

(CV)

EXP1200078

72.92

72.86 ± 0.09

 

72.79

(0.1%)

 

Conclusions:
The mean water solubility of EXP1200078 in reagent water at 20ºC was determined to be 2.10 ± 0.20 mg/L (CV = 9.5%, N = 10) using the column elution method.
Executive summary:

The water solubility of EXP1200078 was determined at 20ºC using the column elution method. The study was conducted in compliance with GLP standards and 105 OECD guidelines. The mean water solubility for the test substance at 20ºC was 2.10 ± 0.20 mg/L using the column elution method.

Description of key information

A key GLP study conducted in accordance with OECD guideline, mean water solubility for the test substance at 20ºC was 2.10 ± 0.20 mg/L.

Key value for chemical safety assessment

Water solubility:
2.1 mg/L
at the temperature of:
20 °C

Additional information

Material is UVCB for which concentration could be determined as Total Organic Carbon (TOC) with a solubility of 2.1 mg/L on the basis of TOC