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EC number: - | CAS number: -
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Water solubility
Administrative data
Link to relevant study record(s)
- 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
- 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).
- 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.
Reference
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%) |
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
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