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Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
1-12-2010/1-01-2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Conducted at a GLP accredited laboratory
Justification for type of information:
QSAR prediction
Qualifier:
no guideline available
Version / remarks:
Result based on QSAR model
Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©) that is included in the EPI Suite™ software
GLP compliance:
yes (incl. QA statement)
Type of method:
other: QSAR calculation
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: pH value is not indicated in the program
Conclusions:
The purpose of the study was to determine the solubility of the test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of HiMO LABS was estimated by using three quantitative structureactivity relationship (QSAR) methods. The results of these estimations were 0.00001666 mg/L from EPI Suite, 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS) from ALOGPS, and 0.0000477 mg/L from SPARC.
Interpretation of results: insoluble (< 0.1 mg/L)
Executive summary:

The purpose of the study was to determine the solubility of the test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of the test substance was estimated by using EPI Suite quantitative structure activity relationship (QSAR) method. The water solubility of EPI Suite estimation was 0.00001666 mg/L.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
1-12-2010/1-01-2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Conducted at a GLP accredited laboratory
Justification for type of information:
QSAR prediction
Qualifier:
no guideline available
Version / remarks:
Result based on QSAR model
Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©).
GLP compliance:
yes (incl. QA statement)
Type of method:
other: QSAR calculation
Water solubility:
0.017 mg/L
Temp.:
25 °C
Remarks on result:
other: pH value is not indicated in the program
Details on results:
The results of ALOGPS 2.1. estimation were 0.02531 mg/L for ALOGpS and 0.01671 mg/L for AC_logS.

Initial Method Results:

Methods of quantitation using ion chromatography (IC), gas chromatography with flame ionization detection (GC-FID), high performance liquid chromatography (HPLC), and liquid chromatography mass spectrophotometry (LC-MS/MS) were investigated for their applicability to this study. IC was determined to be inappropriate because organic solvents cannot be injected on IC in the ratio that would be necessary due to the insolubility of the test substance in water. The sensitivity of the GC, HPLC, and LC-MS/MS methods were poor, >600 ppm test substance, well above the estimated solubility of test substance in water.

Due to the issues described above with developing a method of quantitation for the test substance that is compatible with the matrices expected in the study along with a sufficient detection limit, modeling was used to estimate this physical property.

Conclusions:
The purpose of the study was to determine the solubility of test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of test substance was estimated by ALOGPS 2.1. quantitative structure activity relationship (QSAR) method. The results of ALOGPS 2.1. estimation were 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS).
Interpretation of results: insoluble (< 0.1 mg/L)
Executive summary:

The purpose of the study was to determine the solubility of test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of test substance was estimated by ALOGPS 2.1.quantitative structure activity relationship (QSAR) method. The results of ALOGPS 2.1.estimation were 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS) from ALOGPS.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
1-12-2010/1-01-2011
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Conducted at a GLP accredited laboratory
Justification for type of information:
QSAR prediction
Qualifier:
no guideline available
Version / remarks:
Result based on QSAR model
Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code drawn from a database of >40,000 chemicals (called PHYSPROP©).
GLP compliance:
yes (incl. QA statement)
Type of method:
other: QSAR calculation
Water solubility:
0 mg/L
Temp.:
25 °C
Remarks on result:
other: pH value is not indicated in the program
Conclusions:
The purpose of the study was to determine the solubility of test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices,the water solubility of test substance was estimated by SPARC v4.6. quantitative structure activity relationship (QSAR) method. The result of SPARC v4.6. estimation was 0.0000477 mg/L.
Interpretation of results: insoluble (< 0.1 mg/L)
Executive summary:

The purpose of the study was to determine the solubility of test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of test substance was estimated by SPARC v4.6. quantitative structure activity relationship (QSAR) method. The result of SPARC v4.6. estimation was 0.0000477 mg/L.

Description of key information

Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility of the test substance was estimated by three quantitative structure activity relationship (QSAR) methods. The results of these estimations were 0.00001666 mg/L from EPI Suite, 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS) from ALOGPS, and 0.0000477 mg/L from SPARC. The lowest solubility (in this case obtained from EPI Suite) was selected as key value. From all three values, it can be concluded that the water solubility is far below 0.1 mg/L and thus the test substance is considered insoluble in water.

Key value for chemical safety assessment

Water solubility:
0 mg/L
at the temperature of:
25 °C

Additional information

The purpose of this study was to determine the solubility of the test substance in water. Due to issues with developing a method of quantitation for the test substance that was compatible with the expected matrices, the water solubility was estimated by using quantitative structure-activity relationship (QSAR) methods. It was not possible to determine the water solubility experimentally. The study was conducted as described in the Huntsman, 2013 study report.

The water solubility of the test substance was estimated by using three quantitative structure activity relationship (QSAR) methods. The water solubility was not determined experimentally. The results of these estimations were 0.00001666 mg/L from EPI Suite, 0.02531 mg/L (ALOGpS) and 0.01671 mg/L (AC_logS) from ALOGPS, and 0.0000477 mg/L from SPARC.