Oils, lard, sulfated, ammonium salts

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Study period:

2011

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

The analyses have been run on different sulfated oils representative samples. Please, see section 13.2 for further details justifying the read-across approach from these analogues of the substance.
Since the substance "oils, lard, sulfated, ammonium salts" is considered to be essentially the same as the analogue "oils, vegetable, sulfated, ammonium salts", not only for the kind of salification, and that a representive sample deriving from the same natural oil (lard) has been tested, the mean value of the respective results has been selected as the final value for the substance.

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across: supporting information

Qualifier:

according to guideline

Guideline:

other: European Pharmacopoeia 5.11

Principles of method if other than guideline:

Weigh 100 mg of sample into a stoppered tube (16 mm in internal diameter and 160 mm long), add 0.1 mL of the solvent and shake vigorously for 1 minute and place in a constant temperature device, maintained at a temperature of 25.0 ± 0.5 °C for 15 minutes. If the substance is not completely dissolved, repeat the shaking for 1 minute and place the tube in the constant temperature device for 15 minutes. If the substance is completely dissolved, it is very soluble.
If the substance is not completely dissolved, add 0.9 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is freely soluble.
If the substance is not completely dissolved, add 2.0 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is soluble.
If the substance is not completely dissolved, add 7.0 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is sparingly soluble.
If the substance is not completely dissolved, weigh 10 mg of sample into a stoppered tube, add 10.0 mL of water and proceed as first described above. If the substance is completely dissolved, it is slightly soluble.
If the substance is not completely dissolved, weigh 1 mg of sample into a stoppered tube, add 10.0 mL of water and proceed as first described above. If the substance is completely dissolved, it is very slightly soluble.

GLP compliance:

not specified

Type of method:

flask method

Specific details on test material used for the study:

It has been reported the test material correspondent to the analogue substance "Oils, vegetable, sulfated, ammonium salts", considering that animal and vegetable oils are considered very similar and not only for the kind of salification.
Anyway, the final result is provided taken into account also the result on the other analogue of the substance - Oils, lard, sulfated, sodium salts - as this representative test item derive from the same natural oil.

Water solubility:

< 0.1 g/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

ca. 6.7

Remarks on result:

other:

Remarks:

The substance resulted to be "practically insoluble" according to EU Pharmacopoeia method. (Test item: CNH)

Water solubility:

>= 0.1 - < 1 g/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

ca. 6.3

Remarks on result:

other:

Remarks:

The substance resulted to be "very slightly soluble" according to EU Pharmacopoeia method. (Test item: L1)

12 representative samples of sulfated oils have been tested for this endpoint according to Eur Pharmacopoeia 5.11 method and the results range from "practically insoluble" (for 2 samples) to "very slightly soluble" (for the other representative samples), corresponding to an indicative solubility of < 0,1 g/L and (> 0,1 ; < 1) g/L, respectively. See section 13 (Report on similarity) for more details.

Conclusions:

The most similar sulfated oils representative samples were assessed for the water solubility endpoint and the following results were found:
- for "oils, vegetable, sulfated, ammonium salts": practically insoluble (< 0.1 g/L)
- for "oils, lard, sulfated, sodium salts": very slightly soluble (< 1 g/L)
Taking into account also the QSAR application results (all representative molecules were predicted with a water solubility < 0.1 g/L) the following conclusion is provided.
Interpretation of results: practically insoluble (< 0.1 g/L)
Water solubility of the substance results < 100 mg/L at 25 deg C.

Executive summary:

Water solubility of the substance has been assessed on sulfated oils representative samples and European Pharmacopoeia 5.11 method has been used. Considering also the QSAR application results for the sulfated oils representative molecules, it has been concluded that the water solubility of the substance is < 0.1 g/L at 25 deg C and ranges from < 0.1 g/L at 25 deg C to 0,1 -1 g/L for the representative samples of the sulfated oils tested.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2011

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

test procedure in accordance with generally accepted scientific standards and described in sufficient detail

Qualifier:

according to guideline

Guideline:

other: European Pharmacopoeia 5.11

Principles of method if other than guideline:

Weigh 100 mg of sample into a stoppered tube (16 mm in internal diameter and 160 mm long), add 0.1 mL of the solvent and shake vigorously for 1 minute and place in a constant temperature device, maintained at a temperature of 25.0 ± 0.5 °C for 15 minutes. If the substance is not completely dissolved, repeat the shaking for 1 minute and place the tube in the constant temperature device for 15 minutes. If the substance is completely dissolved, it is very soluble.
If the substance is not completely dissolved, add 0.9 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is freely soluble.
If the substance is not completely dissolved, add 2.0 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is soluble.
If the substance is not completely dissolved, add 7.0 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is sparingly soluble.
If the substance is not completely dissolved, weigh 10 mg of sample into a stoppered tube, add 10.0 mL of water and proceed as first described above. If the substance is completely dissolved, it is slightly soluble.
If the substance is not completely dissolved, weigh 1 mg of sample into a stoppered tube, add 10.0 mL of water and proceed as first described above. If the substance is completely dissolved, it is very slightly soluble.

GLP compliance:

not specified

Type of method:

flask method

Water solubility:

< 0.1 g/L

Temp.:

25 °C

pH:

ca. 6.7

Remarks on result:

other: The substance resulted to be "practically insoluble" according to EU Pharmacopoeia method.

12 representative samples of sulfated oils have been tested for this endpoint according to Eur Pharmacopoeia 5.11 method and the results range from "practically insoluble" (for 2 samples, including the substance) to "very slightly soluble" (for the other representative samples), corresponding to an indicative solubility of < 0,1 g/L and (> 0,1 ; < 1) g/L, respectively. See section 13 (Report on similarity) for more details.

Conclusions:

Interpretation of results: very slightly soluble (< 1 g/L)
Water solubility of the substance results < 100 mg/L at 25 deg C.

Executive summary:

Water solubility of the substance has been assessed and European Pharmacopoeia 5.11 method has been used. The water solubility of the substance results to be < 0.1 g/L at 25 deg C and ranges from < 0.1 g/L at 25 deg C to 0,1 -1 g/L for the representative samples of the sulfated oils tested.

Reference 3

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2011

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

test procedure in accordance with generally accepted scientific standards and described in sufficient detail

Qualifier:

according to guideline

Guideline:

other: European Pharmacopoeia 5.11

Principles of method if other than guideline:

Weigh 100 mg of sample into a stoppered tube (16 mm in internal diameter and 160 mm long), add 0.1 mL of the solvent and shake vigorously for 1 minute and place in a constant temperature device, maintained at a temperature of 25.0 ± 0.5 °C for 15 minutes. If the substance is not completely dissolved, repeat the shaking for 1 minute and place the tube in the constant temperature device for 15 minutes. If the substance is completely dissolved, it is very soluble.
If the substance is not completely dissolved, add 0.9 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is freely soluble.
If the substance is not completely dissolved, add 2.0 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is soluble.
If the substance is not completely dissolved, add 7.0 mL of the solvent and proceed as described above. If the substance is completely dissolved, it is sparingly soluble.
If the substance is not completely dissolved, weigh 10 mg of sample into a stoppered tube, add 10.0 mL of water and proceed as first described above. If the substance is completely dissolved, it is slightly soluble.
If the substance is not completely dissolved, weigh 1 mg of sample into a stoppered tube, add 10.0 mL of water and proceed as first described above. If the substance is completely dissolved, it is very slightly soluble.

GLP compliance:

not specified

Type of method:

flask method

Water solubility:

> 0.1 - < 1 g/L

Temp.:

25 °C

pH:

ca. 6.3

Remarks on result:

other: The substance resulted to be "very slightly soluble" according to EU Pharmacopoeia method.

12 representative samples of sulfated oils have been tested for this endpoint according to Eur Pharmacopoeia 5.11 method and the results range from "practically insoluble" (for 2 samples) to "very slightly soluble" (for the other representative samples), corresponding to an indicative solubility of < 0,1 g/L and (> 0,1 ; < 1) g/L, respectively. See section 13 (Report on similarity) for more details.

Conclusions:

Interpretation of results: very slightly soluble (< 1 g/L)
Water solubility of the substance results < 100 mg/L at 25 deg C.

Executive summary:

Water solubility of the substance has been assessed and European Pharmacopoeia 5.11 method has been used. The water solubility of the substance results to be < 0.1 g/L at 25 deg C and ranges from < 0.1 g/L at 25 deg C to 0,1 -1 g/L for the representative samples of the sulfated oils tested.

Reference 4

Endpoint:

water solubility

Type of information:

read-across from supporting substance (structural analogue or surrogate)

Adequacy of study:

key study

Study period:

2013

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Justification for type of information:

The analysis has been run on one of the "Rape oil, sulfated, sodium salt" representative sample.
Please, see section 13.2 for further details justifing the read-across approach from this supporting substance.

Reason / purpose for cross-reference:

read-across source

Reason / purpose for cross-reference:

read-across: supporting information

Qualifier:

according to guideline

Guideline:

other: CIPAC MT157

GLP compliance:

not specified

Type of method:

flask method

Water solubility:

< 10 g/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

ca. 6.6

With all the above reported mixtures an opalescent mixture was obtained. Each mixture was centrifugated and it was observed that the test item aliquot remained undissolved seemed to be a function of the "load" used (test item/water rartio).

Greater sample amounts and water aliquots were then used, in the ratio test item (g)/water (ml) 2/1; 1/1; 1/2; 1/5; 1/10; 1/100, using 1.0 g of test item in the first mixture, 0.5 g in the others. Each mix was shaken for 30 minutes and then centrifuged at 13000 rpm for 15 minutes.

In all cases, except the 1/100 mix, a phase separation was obtained with the upper phase being lower when the test substance aliquot decreased. The lower phases appeared clear brown, with decreasing colour intensity, while the 1/100 mix was still opalescent.

The 1/100 mix did not present a visible phase separation, but it appeared opalescent and therefore the solubility was judged to be lower than 10 g/L.

With higher dilutions the opalescence did not disappear so it was not possible to establish if the tested substance forms a solution or a dispersion in water.

Conclusions:

Interpretation of results: Assessment not possible
Water solubility was judged to be lower than 10 g/L as a 1/100 mix (test item amount 0.5 g / water aliquot 50 mL) did not present a visible phase separation but appeared opalescent. With higher dilutions the opalescence did not disappear so it was not possible to establish if the tested substance forms a solution or a dispersion in water.
A dependency on the "load" used to prepare the saturated solutions was observed.

Executive summary:

Water solubility was assessed according to CIPAC MT 157 method and judged to be lower than 10 g/L, as a 1/100 mix (test item amount 0.5 g / watewr aliquot 50 mL) did not present a visible phase separation but appeared opalescent. With higher dilutions the opalescence did not disappear so it was not possible to establish if the tested substance forms a solution or a dispersion in water.

A dependency on the "load" used to prepare the saturated solutions was observed, probably due the surfactant behaviour of the test item, and it was not possible to calculate a precise water solubility value.

Reference 5

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2013

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

other: CIPAC MT157

GLP compliance:

not specified

Type of method:

flask method

Water solubility:

< 10 g/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

ca. 6.6

With all the above reported mixtures an opalescent mixture was obtained. Each mixture was centrifugated and it was observed that the test item aliquot remained undissolved seemed to be a function of the "load" used (test item/water rartio).

Greater sample amounts and water aliquots were then used, in the ratio test item (g)/water (ml) 2/1; 1/1; 1/2; 1/5; 1/10; 1/100, using 1.0 g of test item in the first mixture, 0.5 g in the others. Each mix was shaken for 30 minutes and then centrifuged at 13000 rpm for 15 minutes.

In all cases, except the 1/100 mix, a phase separation was obtained with the upper phase being lower when the test substance aliquot decreased. The lower phases appeared clear brown, with decreasing colour intensity, while the 1/100 mix was still opalescent.

The 1/100 mix did not present a visible phase separation, but it appeared opalescent and therefore the solubility was judged to be lower than 10 g/L.

With higher dilutions the opalescence did not disappear so it was not possible to establish if the tested substance forms a solution or a dispersion in water.

Conclusions:

Interpretation of results: Assessment not possible
Water solubility was judged to be lower than 10 g/L as a 1/100 mix (test item amount 0.5 g / water aliquot 50 mL) did not present a visible phase separation but appeared opalescent. With higher dilutions the opalescence did not disappear so it was not possible to establish if the tested substance forms a solution or a dispersion in water.
A dependency on the "load" used to prepare the saturated solutions was observed.

Executive summary:

Water solubility was assessed according to CIPAC MT 157 method and judged to be lower than 10 g/L, as a 1/100 mix (test item amount 0.5 g / watewr aliquot 50 mL) did not present a visible phase separation but appeared opalescent. With higher dilutions the opalescence did not disappear so it was not possible to establish if the tested substance forms a solution or a dispersion in water.

A dependency on the "load" used to prepare the saturated solutions was observed, probably due the surfactant behaviour of the test item, and it was not possible to calculate a precise water solubility value.

Reference 6

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2014

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:

1. SOFTWARE: EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN
The training set for wskowwin model is available at: http://esc.syrres.com/interkow/EpiSuiteData.htm

Range of water solubilities in the Training set: Minimum  =  4 x 10-7 mg/L (octachlorodibenzo-p-dioxin) / Maximum =  completely soluble (various)

Range of Molecular Weights in the Training set: Minimum  =  27.03 (hydrocyanic acid) / Maximum =  627.62 (hexabromobiphenyl)

Range of Log Kow values in the Training set: Minimum  =  -3.89 (aspartic acid) / Maximum =  8.27 (decachlorobiphenyl)

Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed.
Despite the documentation shows that the molecular weights (MW) of the training sets are lower (max 627.62) than the MW of the representative molecule used for QSAR application and no correction factors are present for the functional groups of sulfated oils, this is not considered a problem, because the predictions are used to compare the behaviours of different representative molecules of sulfated oils and not to justify a specific value for the endpoint

6. ADEQUACY OF THE RESULT
The result of the prediction is considered adequate for the purpose of the risk assessment, because used to compare the behaviours of different representative molecules of sulfated oils and not to justify the specific value for the endpoint.

Guideline:

other: EPI SUITE v.4.11 - On-line WSKOWWIN User's Guide

Guideline:

other: ECHA Chapter R.06 - Guidance on QSARs and grouping of chemicals - May2008

Principles of method if other than guideline:

- Software tool(s) used including version: EPI SUITE v.4.11

- Model(s) used: WSKOWWIN module, version 1.42

- Model description: WSKOWWIN estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (Kow). The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994).  A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.  WSKOWWIN uses the following equations, which are the best available equations for estimating water solubility.

a) log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections

b) log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids])

Corrections are applied to certain structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.  Equation b) is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP.

- Justification of QSAR prediction: see field 'Justification for type of information'.

GLP compliance:

no

Type of method:

other: in-silico

Specific details on test material used for the study:

Representative molecule of sulfated oils, for QSAR application.
HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCC

Water solubility:

ca. 0.04 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR prediction

                 Water Sol: 0.04274 mg/L

SMILES : HN(H)(H)OS(=O)(=O)OC(CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)

        CCCCCCCC=CCCCCCCCC)CCCCCCCCC

CHEM   : Oils, animal, sulfated, ammonium salts

MOL FOR: C57 H108 N1 O10 S1

MOL WT : 999.56

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  20.62

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  1.04 (user entered)

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

      (used when Melting Point NOT available)

     Correction(s):         Value

     --------------------   -----

      No Applicable Correction Factors

  Log Water Solubility  (in moles/L) :  -7.369

  Water Solubility at 25 deg C (mg/L):  0.04274

Conclusions:

The model predicts the substance to be practically insoluble, in line with the experimental results.
The result of the QSAR prediction has been found to be ca. 0.04 mg/L

Executive summary:

In order to compare the behaviour of different sulfated oils, the water solubility of the representsative molecule of the substance was estimated using the QSAR application EPI SUITE v.4.11, WSKOWWIN module, version 1.42.

The representative molecule is predicted to be practically insoluble, with a water solubility value of ca. 0.04 mg/L.

Reference 7

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2014

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:

1. SOFTWARE: EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C(=O)(CCCCCCCC=CCCCCCCCC)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OS(=O)(=O)O[Na]

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN
The training set for wskowwin model is available at: http://esc.syrres.com/interkow/EpiSuiteData.htm

Range of water solubilities in the Training set: Minimum  =  4 x 10-7 mg/L (octachlorodibenzo-p-dioxin) / Maximum =  completely soluble (various)

Range of Molecular Weights in the Training set: Minimum  =  27.03 (hydrocyanic acid) / Maximum =  627.62 (hexabromobiphenyl)

Range of Log Kow values in the Training set: Minimum  =  -3.89 (aspartic acid) / Maximum =  8.27 (decachlorobiphenyl)

Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed.
Despite the documentation shows that the molecular weights (MW) of the training sets are lower (max 627.62) than the MW of the representative molecule used for QSAR application and no correction factors are present for the functional groups of sulfated oils, this is not considered a problem, because the predictions are used to compare the behaviours of different representative molecules of sulfated oils and not to justify a specific value for the endpoint.

6. ADEQUACY OF THE RESULT
The result of the prediction is considered adequate for the purpose of the risk assessment, because used to compare the behaviours of different representative molecules of sulfated oils and not to justify the specific value for the endpoint.

Guideline:

other: EPI SUITE v.4.11 - On-line WSKOWWIN User's Guide

Guideline:

other: ECHA Chapter R.06 - Guidance on QSARs and grouping of chemicals - May2008

Principles of method if other than guideline:

- Software tool(s) used including version:
EPI SUITE v.4.11

- Model(s) used: WSKOWWIN module, version 1.42

- Model description: WSKOWWIN estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (Kow). The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994).  A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.  WSKOWWIN uses the following equations, which are the best available equations for estimating water solubility.

a) log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections

b) log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids])

Corrections are applied to certain structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.  Equation b) is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP.

- Justification of QSAR prediction: see field 'Justification for type of information'.

Type of method:

other: in-silico

Specific details on test material used for the study:

Representative molecule of sulfated oils, for QSAR application.
O=C(CCCCCCCC=CCCCCCCCC)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OS(=O)(=O)O[Na]

Water solubility:

ca. 0.09 mg/L

Temp.:

25 °C

Remarks on result:

other: (Q)SAR prediction

                 Water Sol: 0.09427 mg/L

SMILES : O=C(CCCCCCCC=CCCCCCCCC)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(CCCCCCCCC)OS(=O)(=O)O[Na]

CHEM   : Rape oil, sulfated, sodium salt

MOL FOR: C57 H105 O10 S1 Na1

MOL WT : 1005.52

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  18.89

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  0.59 (user entered)

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

      (used when Melting Point NOT available)

     Correction(s):         Value

     --------------------   -----

      No Applicable Correction Factors

  Log Water Solubility  (in moles/L) :  -7.028

  Water Solubility at 25 deg C (mg/L):  0.09427

Conclusions:

The model predicts the substance to be practically insoluble, in line with the experimental results.
The result of the QSAR prediction has been found to be ca. 0.09 mg/L.

Executive summary:

In order to compare the behaviour of different sulfated oils, the water solubility of the representative molecule of the substance was estimated using the QSAR application EPI SUITE v.4.11, WSKOWWIN module, version 1.42.

The representative molecule is predicted to be practically insoluble, with a water solubility value of ca. 0.09 mg/L.

Reference 8

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2014

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:

1. SOFTWARE: EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: HN(H)(H)OS(=O)(=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN
The training set for wskowwin model is available at: http://esc.syrres.com/interkow/EpiSuiteData.htm

Range of water solubilities in the Training set: Minimum  =  4 x 10-7 mg/L (octachlorodibenzo-p-dioxin) / Maximum =  completely soluble (various)

Range of Molecular Weights in the Training set: Minimum  =  27.03 (hydrocyanic acid) / Maximum =  627.62 (hexabromobiphenyl)

Range of Log Kow values in the Training set: Minimum  =  -3.89 (aspartic acid) / Maximum =  8.27 (decachlorobiphenyl)

Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed.
Despite the documentation shows that the molecular weights (MW) of the training sets are lower (max 627.62) than the MW of the representative molecule used for QSAR application and no correction factors are present for the functional groups of sulfated oils, this is not considered a problem, because the predictions are used to compare the behaviours of different representative molecules of sulfated oils and not to justify a specific value for the endpoint.

6. ADEQUACY OF THE RESULT
The result of the prediction is considered adequate for the purpose of the risk assessment, because used to compare the behaviours of different representative molecules of sulfated oils and not to justify the specific value for the endpoint.

Guideline:

other: EPI SUITE v.4.11 - On-line WSKOWWIN User's Guide

Guideline:

other: ECHA Chapter R.06 - Guidance on QSARs and grouping of chemicals - May2008

Principles of method if other than guideline:

- Software tool(s) used including version: EPI SUITE v.4.11

- Model(s) used: WSKOWWIN module, version 1.42

- Model description: WSKOWWIN estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (Kow). The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994).  A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.  WSKOWWIN uses the following equations, which are the best available equations for estimating water solubility.

a) log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections

b) log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids])

Corrections are applied to certain structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.  Equation b) is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP.

- Justification of QSAR prediction: see field 'Justification for type of information'.

Type of method:

other: in-silico

Specific details on test material used for the study:

Representative molecule of sulfated oils, for QSAR application.
HN(H)(H)OS(=O)(=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC

Water solubility:

ca. 0.02 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR prediction

                 Water Sol: 0.01849 mg/L

SMILES : HN(H)(H)OS(=O)(=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=

        CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)CC

CHEM   : Oils, fish, sulfated, ammonium salts

MOL FOR: C65 H106 N1 O10 S1

MOL WT : 1093.63

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  22.61

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  0.71 (user entered)

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

      (used when Melting Point NOT available)

     Correction(s):         Value

     --------------------   -----

      No Applicable Correction Factors

  Log Water Solubility  (in moles/L) :  -7.772

  Water Solubility at 25 deg C (mg/L):  0.01849

Conclusions:

The model predicts the substance to be practically insoluble, in line with the experimental results.
The result of the QSAR prediction has been found to be ca. 0.02 mg/L

Executive summary:

In order to compare the behaviour of different sulfated oils, the water solubility of the representsative molecule of the substance was estimated using the QSAR application EPI SUITE v.4.11, WSKOWWIN module, version 1.42.

The representative molecule is predicted to be practically insoluble, with a water solubility value of ca. 0.02 mg/L.

Reference 9

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2014

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:

1. SOFTWARE: EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C(=O)(CCC=CCC=CCC=CCC=CCC=CCCC(CC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN
The training set for wskowwin model is available at: http://esc.syrres.com/interkow/EpiSuiteData.htm

Range of water solubilities in the Training set: Minimum  =  4 x 10-7 mg/L (octachlorodibenzo-p-dioxin) / Maximum =  completely soluble (various)

Range of Molecular Weights in the Training set: Minimum  =  27.03 (hydrocyanic acid) / Maximum =  627.62 (hexabromobiphenyl)

Range of Log Kow values in the Training set: Minimum  =  -3.89 (aspartic acid) / Maximum =  8.27 (decachlorobiphenyl)

Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed.
Despite the documentation shows that the molecular weights (MW) of the training sets are lower (max 627.62) than the MW of the representative molecule used for QSAR application and no correction factors are present for the functional groups of sulfated oils, this is not considered a problem, because the predictions are used to compare the behaviours of different representative molecules of sulfated oils and not to justify a specific value for the endpoint.

6. ADEQUACY OF THE RESULT
The result of the prediction is considered adequate for the purpose of the risk assessment, because used to compare the behaviours of different representative molecules of sulfated oils and not to justify the specific value for the endpoint.

Guideline:

other: EPI SUITE v.4.11 - On-line WSKOWWIN User's Guide

Guideline:

other: ECHA Chapter R.06 - Guidance on QSARs and grouping of chemicals - May2008

Principles of method if other than guideline:

- Software tool(s) used including version: EPI SUITE v.4.11

- Model(s) used: WSKOWWIN module, version 1.42

- Model description: WSKOWWIN estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (Kow). The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994).  A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.  WSKOWWIN uses the following equations, which are the best available equations for estimating water solubility.

a) log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections

b) log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids])

Corrections are applied to certain structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.  Equation b) is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP.

- Justification of QSAR prediction: see field 'Justification for type of information'.

Type of method:

other: in-silico

Specific details on test material used for the study:

Representative molecule of sulfated oils, for QSAR application.
C(=O)(CCC=CCC=CCC=CCC=CCC=CCCC(CC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC

Water solubility:

ca. 0.02 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR prediction

                 Water Sol: 0.01716 mg/L

SMILES : O=C(CCC=CCC=CCC=CCC=CCC=CCCC(CC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=C

        CCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC

CHEM   : Oils, fish, sulfated, sodium salts

MOL FOR: C65 H103 O10 S1 Na1

MOL WT : 1099.59

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  20.88

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  0.70 (user entered)

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

      (used when Melting Point NOT available)

     Correction(s):         Value

     --------------------   -----

      No Applicable Correction Factors

  Log Water Solubility  (in moles/L) :  -7.807

  Water Solubility at 25 deg C (mg/L):  0.01716

Conclusions:

The model predicts the substance to be practically insoluble, in line with the experimental results.
The result of the QSAR prediction has been found to be ca. 0.02 mg/L

Executive summary:

In order to compare the behaviour of different sulfated oils, the water solubility of the representsative molecule of the substance was estimated using the QSAR application EPI SUITE v.4.11, WSKOWWIN module, version 1.42.

The representative molecule is predicted to be practically insoluble, with a water solubility value of ca. 0.02 mg/L.

Reference 10

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2014

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:

1. SOFTWARE: EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: HN(H)(H)OS(=O)(=O)OC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN
The training set for wskowwin model is available at: http://esc.syrres.com/interkow/EpiSuiteData.htm

Range of water solubilities in the Training set: Minimum  =  4 x 10-7 mg/L (octachlorodibenzo-p-dioxin) / Maximum =  completely soluble (various)

Range of Molecular Weights in the Training set: Minimum  =  27.03 (hydrocyanic acid) / Maximum =  627.62 (hexabromobiphenyl)

Range of Log Kow values in the Training set: Minimum  =  -3.89 (aspartic acid) / Maximum =  8.27 (decachlorobiphenyl)

Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed.
Despite the documentation shows that the molecular weights (MW) of the training sets are lower (max 627.62) than the MW of the representative molecule used for QSAR application and no correction factors are present for the functional groups of sulfated oils, this is not considered a problem, because the predictions are used to compare the behaviours of different representative molecules of sulfated oils and not to justify a specific value for the endpoint

6. ADEQUACY OF THE RESULT
The result of the prediction is considered adequate for the purpose of the risk assessment, because used to compare the behaviours of different representative molecules of sulfated oils and not to justify the specific value for the endpoint.

Guideline:

other: EPI SUITE v.4.11 - On-line WSKOWWIN User's Guide

Guideline:

other: ECHA Chapter R.06 - Guidance on QSARs and grouping of chemicals - May2008

Principles of method if other than guideline:

- Software tool(s) used including version: EPI SUITE v.4.11

- Model(s) used: WSKOWWIN module, version 1.42

- Model description: WSKOWWIN estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (Kow). The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994).  A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.  WSKOWWIN uses the following equations, which are the best available equations for estimating water solubility.

a) log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections

b) log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids])

Corrections are applied to certain structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.  Equation b) is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP.

- Justification of QSAR prediction: see field 'Justification for type of information'.

Type of method:

other: in-silico

Specific details on test material used for the study:

Representative molecule of sulfated oils, for QSAR application.
HN(H)(H)OS(=O)(=O)OC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCC

Water solubility:

ca. 0.05 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR prediction

                 Water Sol: 0.05096 mg/L

SMILES : HN(H)(H)OS(=O)(=O)OC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC

        )OC(=O)CCCCCCCC=CCC(O)CCCCCC)CCCCCC

CHEM   : Castor oil, sulfated, ammonium salt

MOL FOR: C57 H106 N1 O12 S1

MOL WT : 1029.54

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  17.73

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  0.71 (user entered)

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

      (used when Melting Point NOT available)

     Correction(s):         Value

     --------------------   -----

      No Applicable Correction Factors

  Log Water Solubility  (in moles/L) :  -7.305

  Water Solubility at 25 deg C (mg/L):  0.05096

Conclusions:

The model predicts the substance to be practically insoluble, in line with the experimental results.
The result of the QSAR prediction has been found to be ca. 0.05 mg/L

Executive summary:

In order to compare the behaviour of different sulfated oils, the water solubility of the representsative molecule of the substance was estimated using the QSAR application EPI SUITE v.4.11, WSKOWWIN module, version 1.42.

The representative molecule is predicted to be practically insoluble, with a water solubility value of ca. 0.05 mg/L.

Reference 11

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2014

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:

1. SOFTWARE: EPI Suite, by the U.S. Envirnmental Protection Agency

2. MODEL (incl. version number): WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: C(=O)(CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: The model is included in the EPI Suite to which the OECD QSAR toolbox makes reference.

5. APPLICABILITY DOMAIN
The training set for wskowwin model is available at: http://esc.syrres.com/interkow/EpiSuiteData.htm

Range of water solubilities in the Training set: Minimum  =  4 x 10-7 mg/L (octachlorodibenzo-p-dioxin) / Maximum =  completely soluble (various)

Range of Molecular Weights in the Training set: Minimum  =  27.03 (hydrocyanic acid) / Maximum =  627.62 (hexabromobiphenyl)

Range of Log Kow values in the Training set: Minimum  =  -3.89 (aspartic acid) / Maximum =  8.27 (decachlorobiphenyl)

Currently there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds.  It is also possible that a compound may have a functional group(s) or other structural features not represented in the training set, and for which no correction factor was developed.
Despite the documentation shows that the molecular weights (MW) of the training sets are lower (max 627.62) than the MW of the representative molecule used for QSAR application and no correction factors are present for the functional groups of sulfated oils, this is not considered a problem, because the predictions are used to compare the behaviours of different representative molecules of sulfated oils and not to justify a specific value for the endpoint

6. ADEQUACY OF THE RESULT
The result of the prediction is considered adequate for the purpose of the risk assessment, because used to compare the behaviours of different representative molecules of sulfated oils and not to justify the specific value for the endpoint.

Guideline:

other: EPI SUITE v.4.11 - On-line WSKOWWIN User's Guide

Guideline:

other: ECHA Chapter R.06 - Guidance on QSARs and grouping of chemicals - May2008

Principles of method if other than guideline:

- Software tool(s) used including version: EPI SUITE v.4.11

- Model(s) used: WSKOWWIN module, version 1.42

- Model description: WSKOWWIN estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient (Kow). The estimation methodology used by WSKOWWIN (Meylan and Howard, 1994a,b) is described in the document prepared for the U.S. Environmental Protection Agency (OPPT): Upgrade of PCGEMS Water Solubility Estimation Method (May 1994).  A companion document (Validation of Water Solubility Estimation Methods Using Log Kow for Application in PCGEMS & EPI) also discusses the methodology.  WSKOWWIN uses the following equations, which are the best available equations for estimating water solubility.

a) log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Corrections

b) log S (mol/L) = 0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + Corrections

(where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids])

Corrections are applied to certain structure types (eg. alcohols, acids, selected phenols, nitros, amines, alkyl pyridines, amino acids, PAHS, multi-nitrogen types, etc); application and magnitude depends on available MP.  Equation b) is used when a measured MP is available; otherwise, equation 19 is used. These equations were derived from a dataset consisting of 1450 compounds with measured log Kow, water sol, and MP.

- Justification of QSAR prediction: see field 'Justification for type of information'.

Type of method:

other: in-silico

Specific details on test material used for the study:

Representative molecule of sulfated oils, for QSAR application.
C(=O)(CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC

Water solubility:

ca. 0.06 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR prediction

                 Water Sol: 0.0648 mg/L

SMILES : O=C(CCCCCCCC=CCC(CCCCCC)OS(=O)(=O)O[Na])OCC(COC(=O)CCCCCCCC=CCC(O)CCC

        CCC)OC(=O)CCCCCCCC=CCC(O)CCCCCC

CHEM   : Castor oil, sulfated, sodium salt

MOL FOR: C57 H103 O12 S1 Na1

MOL WT : 1035.50

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow  (estimated)  :  16.00

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  0.54 (user entered)

Equation Used to Make Water Sol estimate:

  Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

      (used when Melting Point NOT available)

     Correction(s):         Value

     --------------------   -----

      No Applicable Correction Factors

  Log Water Solubility  (in moles/L) :  -7.204

  Water Solubility at 25 deg C (mg/L):  0.0648

Conclusions:

The model predicts the substance to be practically insoluble, in line with the experimental results.
The result of the QSAR prediction has been found to be ca. 0.06 mg/L

Executive summary:

In order to compare the behaviour of different sulfated oils, the water solubility of the representsative molecule of the substance was estimated using the QSAR application EPI SUITE v.4.11, WSKOWWIN module, version 1.42.

The representative molecule is predicted to be practically insoluble, with a water solubility value of ca. 0.06 mg/L.

Description of key information

Water solubility: < 100 mg/L at 25 deg C.

Key value for chemical safety assessment

Water solubility:

0.1 g/L

at the temperature of:

25 °C

Additional information

The Water solubility has been assessed using the European Pharmacopoeia v.5.11 method on 12 sulfated oils representative samples, analogues of the substance. The water solubility has been found to be < 100 mg/L at 25 deg C for 2 test items and between 100 and 1000 mg/L for the other tested sulfated oils representative samples.

Water solubility was also assessed according to CIPAC MT 157 method on a sample of Rape oil, sulfated, sdoium salt and judged to be lower than 10 g/L, as a 1/100 mix (test item amount 0.5 g / watewr aliquot 50 mL) did not present a visible phase separation. Anyway, it appeared opalescent. With higher dilutions the opalescence did not disappear so it was not possible to establish if the tested substance forms a solution or a dispersion in water.

A dependency on the "load" used to prepare the saturated solutions was observed, probably due the surfactant behaviour of the test item, and it was not possible to calculate a precise water solubility value.

To confirm the similar behaviour of sulfated oils, a (Q)SAR aplication was run using EPA's EPI SUITE v. 4.11, WSKOWWIN module v 1.42. Even if there is no universally accepted definition of model domain and the molecular weights of the sulfated oils representative molecules fall out of the range of molecular weights of the training set, the comparison of the results lets understand that all sulfated oils have a similar behaviour with respect to the water solubility endpoint and are very slightly soluble.

Taken into account all the above, the key value for chemical safety assessment of 100 mg/L has been selected for the water solubility.