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EC number: 299-434-3 | CAS number: 93882-40-7
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:
- April 18, 2016 - June 7, 2016
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7840 (Water Solubility)
- GLP compliance:
- yes
- Type of method:
- column elution method
- Specific details on test material used for the study:
- Batch Number: E00268-011-113/E00350-276
Sample Retest Date: March 26, 2017
Purity: 100% - Key result
- Water solubility:
- < 1.43 mg/L
- Conc. based on:
- test mat.
- Loading of aqueous phase:
- 1 000 mg/L
- Incubation duration:
- ca. 24 - ca. 72 h
- Temp.:
- 22 °C
- pH:
- ca. 8.01
- Remarks on result:
- not determinable because of methodological limitations
- Details on results:
- Mean measured test substance concentrations in samples processed from the treated test vessel stirred and equilibrated at 22°C for 24, 48, and 72 hours were all less than the LOQ (1.43 mg/L). With replicate determinations at
The pH of the dilution water used to prepare the test system vessels was 8.01 at 22°C. The measured pH of an aliquot from the treated test vessel stirred and equilibrated at 22°C for 24, 48, and 72 hours was 8.30, 8.30, and 8.28 respectively. The measured pH of an aliquot from negative control stirred and equilibrated at 22°C for 24, 48, and 72 hours was 8.28, 8.31, and 8.32 respectively. - Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The water solubility of EXP1504385 in well water at 22 ºC was determined using the slow stir method. Solubility samples were collected, filtered, acidified and analyzed for TOC content. The mean water solubility (n = 9) was determined to be <1.43 mg/L. - Executive summary:
The study was performed based in part on procedures in the U.S. EPA Product Properties Test Guidelines,OPPTS 830.7840,Water Solubility: Column Elution Method; Shake Flask Method and OECD Guideline for the Testing of Chemicals, 105: Water Solubility. The experimental portion of the definitive study was conducted between April 18, 2016 and April 22, 2016.
The water solubility of EXP1504385 in well water at 22 ºC was determined using the slow stir method. Solubility samples were collected, filtered, acidified and analyzed for TOC content. The mean water solubility (n = 9) was determined to be <1.43 mg/L.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 15th November 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction
- Guideline:
- other: REACH Guidance on QSAR R.6.
- Principles of method if other than guideline:
- Executed by EPI Suite in QSAR Toolbox 3.4.0.17 to estimate the water solubility based on the structure.
- GLP compliance:
- no
- Remarks:
- No applicable to QSAR
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- ca. 0 mg/L
- Remarks on result:
- not measured/tested
- Remarks:
- QSAR
- Details on results:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by EPI Suite v4.10.
The water solubility for the representative structure was estimate to be 4.02E-14 mg/L. - Conclusions:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17 executed by EPI Suite v4.10.
The water solubility for the representative structure was estimate to be 4.02E-14 mg/L. - Executive summary:
A water solubility study was conducted and estimated that the Substance will have mean water solubility <1.43 mg/L as the values obtained were considered to be below the limit of quantification. The complex nature and physical properties of the substance made it difficult to measure the water solubility of the Substance accurately. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance.
The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by EPI Suite v4.10. The water solubility for the representative structure was estimate to be 4.02E-14 mg/L.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 15th November 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction
- Guideline:
- other: REACH Guidance on QSAR R.6.
- Principles of method if other than guideline:
- Executed by EPI Suite (Fragment) in QSAR Toolbox 3.4.0.17 to estimate the water solubility based on the structure.
- GLP compliance:
- no
- Remarks:
- No applicable to QSAR
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- ca. 0 mg/L
- Remarks on result:
- not measured/tested
- Remarks:
- QSAR
- Details on results:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by EPI Suite (fragment) v4.10.
The water solubility for the representative structure was estimate to be 8.23E-07 mg/L. - Conclusions:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17 executed by EPI Suite (Fragment)v4.10.
The water solubility for the representative structure was estimate to be 8.23E-07 mg/L. - Executive summary:
A water solubility study was conducted and estimated that the Substance will have mean water solubility <1.43 mg/L as the values obtained were considered to be below the limit of quantification. The complex nature and physical properties of the substance made it difficult to measure the water solubility of the Substance accurately. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance.
The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by EPI Suite (Fragment) v4.10. The water solubility for the representative structure was estimate to be 8.23E-07 mg/L.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 15th November 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction
- Guideline:
- other: REACH Guidance on QSAR R.6.
- Principles of method if other than guideline:
- Executed by QSAR "WS (Multicase)" in QSAR Toolbox 3.4.0.17 to estimate the water solubility based on the structure.
- GLP compliance:
- no
- Remarks:
- No applicable to QSAR
- Type of method:
- other: QSAR
- Key result
- Water solubility:
- ca. 0 mg/L
- Remarks on result:
- not measured/tested
- Remarks:
- QSAR
- Details on results:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by QSAR "WS (Multicase)".
The water solubility for the representative structure was estimate to be 5.00E-06 mg/L. - Conclusions:
- The water solubility was estimated using the QSAR Toolbox 3.4.0.17 executed by QSAR "WS (Multicase)".
The water solubility for the representative structure was estimate to be 5.00E-06 mg/L. - Executive summary:
A water solubility study was conducted and estimated that the Substance will have mean water solubility <1.43 mg/L as the values obtained were considered to be below the limit of quantification. The complex nature and physical properties of the substance made it difficult to measure the water solubility of the Substance accurately. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance.
The water solubility was estimated using the QSAR Toolbox 3.4.0.17executed by QSAR "WS (Multicase)". The water solubility for the representative structure was estimate to be 5.00E-06 mg/L.
Referenceopen allclose all
Water Solubility of EXP1504385 at 22°C
Sample Number (523C-210,222-) |
Sampling Interval (hrs) |
Concentrations of the Test Substance |
|
||||
Nominal (mg/mL) |
Measured5 (mg C/L) |
Background1,5,6 Corrected Result (mg C/L) |
Analytical2,5,6Result (mg/L) |
Mean Analytical Result4 (mg/L) |
%3Difference |
||
V2-24-1 |
24 |
0.0500 |
1.038 |
(0.302) |
(0.430) |
<LOQ |
|
V2-24-2 |
24 |
0.0500 |
(0.9411) |
(0.205) |
(0.292) |
N/A |
|
V2-24-3 |
24 |
0.0500 |
(0.8253) |
(0.0891) |
(0.127) |
|
|
V2-48-1 |
48 |
0.0500 |
(0.7482) |
(0.0120) |
(0.0171) |
<LOQ |
|
V2-48-2 |
48 |
0.0500 |
(0.6540) |
(-0.0822) |
(-0.117) |
N/A |
|
V2-48-3 |
48 |
0.0500 |
(0.7410) |
(0.00478) |
(0.00682) |
|
|
V2-72-1 |
72 |
0.0500 |
(0.8296 |
(0.0934) |
(0.133) |
<LOQ |
N/A |
V2-72-2 |
72 |
0.0500 |
(0.8966) |
(0.160) |
(0.229) |
||
V2-72-3 |
72 |
0.0500 |
(0.7769) |
(0.0407) |
(0.0580) |
||
Overall Mean (24, 48, and 72 hrs) Standard Deviation CV |
<LOQ N/A N/A |
|
|
||||
1Background Corrected Result (mg C/L) = Measured Result (mg C/L) – Overall Mean of the Negative Control samples (0.736 mg C/L). 2Analytical Result (mg/L) = Background Corrected Result (mg C/L) / %C in Test Substance (70.1%) x 100. 3 % Difference is calculated as absolute value of the difference between two mean results for two consecutive sampling intervals divided by the mean of the results for the two intervals. Because the analytical results were less than LOQ, the percent difference could not be calculated. 4The method limit of quantitation (LOQ) for EXP1504385 in well water was 1.43 mg/L, calculated as the concentration of the lowest level calibration standard (1.00 mg C/L) divided by the wt %C in the test substance (70.1%). 5Results in parentheses are extrapolated values, below the LOQ for the analytical method. 6Results were generated using Microsoft®Excel 2010 in full precision mode. Manual calculations may differ. |
|||||||
Description of key information
One study was conducted and estimated that the Substance will have water solubility <1.43 mg/L as the values obtained were considered to be below the limit of quantification. The complex nature and physical properties of the substance made it difficult to measure the water solubility of the Substance accurately. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance. The QSAR assessments estimate the water solubility values for Substance to be between 5.00E-6 - 4.02E-14 mg/L. These values have been estimated from EpiSuite 4.10 and Multicase models in the QSAR Toolbox 3.4.0.17.
Therefore the QSAR predictions are considered more representative of the Substance and have been selected as a value for the CSA.
Key value for chemical safety assessment
- Water solubility:
- 0 mg/L
- at the temperature of:
- 25 °C
Additional information
The QSAR prediction for water solubility of 5.0E-6 was selected as it was considered to be more representative of the Substance. Due to the complex nature and physical properties of the Substance it was not possible to measure a value for the water solubility of this Substance.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
