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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input:
SMILE notation: CC1(C)CC2C1CCC3(C)OC3CCC2=C
Water solubility:
2.21 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.

Water Sol: 2.21 mg/L

SMILES : CC1(C)CC2C1CCC3(C)OC3CCC2=C

CHEM   :

MOL FOR: C15 H24 O1

MOL WT : 220.36

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

Log Kow  (estimated)  :  4.91

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  4.91

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) :  -4.999

  Water Solubility at 25 deg C (mg/L):  2.21

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.

The calculated water solubility is 2.21 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input:
Input:
SMILE notation: C=C2CCC=C(C)CC[C@@H]1[C@@H]2CC1(C)C
CAS: 87-44-5
Water solubility:
0.05 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.

Water Sol: 0.05011 mg/L

SMILES : C=C2CCC=C(C)CCC1C2CC1(C)C

CHEM   :

MOL FOR: C15 H24

MOL WT : 204.36

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

Log Kow  (estimated)  :  6.30

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  6.30

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

     --------------------   -----

      Hydrocarbon          -0.537

  Log Water Solubility  (in moles/L) :  -6.610

  Water Solubility at 25 deg C (mg/L):  0.05011

Conclusions:
Interpretation of results: insoluble (<0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.

The calculated water solubility is 0.05011 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input:
SMILE notation: CC=CC=CCCC=CC(=O)NCC(C)C
CAS: 25394-57-4
Water solubility:
13.32 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.

Water Sol: 13.32 mg/L

SMILES : CC=CC=CCCC=CC(=O)NCC(C)C

CHEM   :

MOL FOR: C14 H23 N1 O1

MOL WT : 221.35

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

Log Kow  (estimated)  :  3.99

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  3.99

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) :  -4.221

  Water Solubility at 25 deg C (mg/L):  13.32

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.

The calculated water solubility is 13.32 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
not specified
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data
Specific details on test material used for the study:
no data
Water solubility:
1.59 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Remarks:
experimental data
Details on results:
pH not specified

No additional information

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 1.59 mg/L at 25°C is reported for linoleic acid (no data on purity, nor method, nor pH).

Endpoint:
water solubility
Type of information:
not specified
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Justification for type of information:
Data comes from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
No data
Specific details on test material used for the study:
no data
Water solubility:
0.04 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Remarks:
experimental data
Details on results:
pH not specified

No additional information

Conclusions:
Interpretation of results : insoluble (<0.1 mg/L)
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 0.04 mg/L at 25°C is reported for palmitic acid (no data on purity, nor method, nor pH).

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input: SMILE notation: CCCCCCCCCCCCCC=C
Water solubility:
0.004 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.

Water Sol: 0.003839 mg/L

SMILES : CCCCCCCCCCCCCC=C

CHEM   :

MOL FOR: C15 H30

MOL WT : 210.41

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

Log Kow  (estimated)  :  7.57

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  7.57

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

     --------------------   -----

      Hydrocarbon          -0.537

  Log Water Solubility  (in moles/L) :  -7.739

  Water Solubility at 25 deg C (mg/L):  0.003839

Conclusions:
Interpretation of results: insoluble (<0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.

The calculated water solubility is 0.003839 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Study period:
run on 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Specific details on test material used for the study:
Input:
SMILE notation: CC=CC=CCCC=CC(=O)NCC(C)C
CAS: 25394-57-4
Water solubility:
13.32 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.

Water Sol: 13.32 mg/L

SMILES : CC=CC=CCCC=CC(=O)NCC(C)C

CHEM   :

MOL FOR: C14 H23 N1 O1

MOL WT : 221.35

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

Log Kow  (estimated)  :  3.99

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  3.99

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) :  -4.221

  Water Solubility at 25 deg C (mg/L):  13.32

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of solubility of the test item.

The calculated water solubility is 13.32 mg/L at 25°C.

Endpoint:
water solubility
Data waiving:
other justification
Justification for data waiving:
other:
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING:
The test item is a complex substance for which only a part of the composition has been clearly identified due to technical issues. The application of the standards Water solubility determination methods is limited due to technical issues and limited knowledge of composition of the test item.

(1) Considering the nature of this kind of constituents, we anticipate that the composition of the solubilised fraction should be different from the initial composition and that this composition should vary with the loading rate. However due to analytical issues, the composition of the substance (as such or in water) cannot be deeply determined and due to the large part of the unknown composition, we cannot anticipate the behavior of the constituents of the mixture in water.
(2) Determining the water solubility of some « target » peaks detectable by chromatography may be considered. However the water solubility obtained of these « target » peaks would lead to partial results without proof that the toxicity is linked to the target « peaks ». Considering the very complex nature of the test item, the information obtained from testing is considered as not relevant or of practical use for subsequent assessments and therefore conducting the test is waived based on Chapter R.7a, v6.0, July 2017,R.7.17.4, which reports : “for complex substances the information obtained from such testing is not relevant or of practical use, and therefore conducting the test may be waived where the data is irrelevant for subsequent assessments ».

Description of key information

No range of Water solubility representative of the test item can be determined (neither with an experimental approach nor with an estimation approach)

Key value for chemical safety assessment

Additional information

Calculated values of Water solubility were provided on known constituents of the substance. However, only a range of Water solubility on a limited part of the composition of the substance can be calculated using QSAR estimations or literature data.Therefore it is considered that no range of Water solubility representative of the whole test item can be determined (neither with an experimental approach nor with an estimation or literature approach).