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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (7.6005E-007 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (3.389E-028 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (1.3981E-006 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (3.389E-028 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (1.7366E-006 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (1.86E-037 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
1.272 mg/L
Temp.:
25 °C
pH:
7

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0.125 mg/L
Temp.:
25 °C
pH:
7

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (8.6516E-007 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (5.602E-010 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WaterNT (v1.01), Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (1.2017E-006 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables".

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Principles of method if other than guideline:
Calculation based on WSKOWWIN v1.42, Estimation Programs Interface Suite™ for Microsoft® Windows v4.10. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
GLP compliance:
no
Type of method:
other: QSAR
Key result
Water solubility:
0 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: The water solubility value is so low (2.117E-018 mg/L) it can be considered to be 0

QSAR result; pH is not reported. For detailed description of the model and its applicability, see "Any other information on materials and methods incl. tables”.

Description of key information

water solubility range = 1.86E-37 to 1.2721 mg/L (QSAR)

Key value for chemical safety assessment

Additional information

The water solubility of the substance Glycerides, C16-18 and C18-unsatd. mono- and di-, citrates (CAS 91052-16-3) was determined by QSAR calculation with WSKOW v1.42.

 

The water solubility results for the six constituents of the substance range from 1.86E-37 (effectively 0) to 1.2721 mg/L:

Monoglyceride (1)/C16:0 fatty acid component = 0.1252 mg/L

Diglyceride (1)/C16:0 fatty acid component = 8.222E-08 mg/L

Monoglyceride (3), Citric acid/C18:2 fatty acid component = 2.117E-18 mg/L

Monoglyceride (2), Citric acid/C18:2 fatty acid component = 5.602E-10 mg/L

Monoglyceride (1), Diglyceride (2), Citric acid/C18:1 fatty acid component = 1.86E-37 mg/L

Diglyceride (2), Citric acid/C18:1 fatty acid component = 3.389E-28 mg/L

 

The water solubility of the substance Glycerides, C16-18 and C18-unsatd. mono- and di-, citrates (CAS 91052-16-3) was also determined by QSAR calculation with WATERNT v1.01.