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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2014
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:
3 500 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 : soluble (1000-10000 mg/L)
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 3500 mg/L at 25°C is reported for benzoic acid (no data on purity, nor method, nor pH).

Endpoint:
water solubility
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2015
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:
42.9 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 42,900 mg/L at 25°C is reported for benzyl alcohol (no data on purity, nor method, nor pH).

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2017-12-07
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
Water solubility:
15.39 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.
Input: log Kow = 3.97 (exp)

This result is supported by 3 secondary sources :

-Result from EPISUITE: 20,002 mg/L (EPISuite, WaterNT v1.01 est)
-Results from Echa website: 15.3 mg/L at 20°C and pH = 4,5 flask method, 1992, (echa website) INSOL IN WATER OR GLYCEROL; MISCIBLE WITH ALCOHOL, CHLOROFORM, ETHER, OILS
-Result from Echemportal: 15,39 mg/L (echemportal, http://www.epa.govt.nz/search-databases/Pages/ccid-details.aspx?SubstanceID=5366)

SMILES : c1(C(=O)(OCc2ccccc2))ccccc1

MOL FOR: C14 H12 O2

MOL WT : 212.25

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

Log Kow  (estimated)  :  3.54

Log Kow (experimental):  3.97

Cas No: 000120-51-4

Refer : HANSCH,C ET AL. (1995)

Log Kow used by Water solubility estimates:  3.97

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) :  -4.140

  Water Solubility at 25 deg C (mg/L):  15.39

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 15.39 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2016
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
Water solubility:
9.269 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.
Input: log Kow = 4,06 (estimated)
This result is supported by two secondary spources :
Source 1: 3,1427 mg/L (EPISuite WaterNT v1.01 est)
Source 2: Practically insol in water, propylene glycol and glycerin. Sol in alcohol, ether, oils. [Budavari, S. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 1996., p. 190] **PEER REVIEWED** (hsdb 359)
Source 3: 3,6 mg/L at 20°C pH=7 (OCDE105, 2015, column elution (echawebsite).

SMILES : O=C(OCc(cccc1)c1)C=Cc(cccc2)c2

MOL FOR: C16 H14 O2

MOL WT : 238.29

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

Log Kow  (estimated)  :  4.06

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  4.06

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) :  -4.410

  Water Solubility at 25 deg C (mg/L):  9.269

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 9,269 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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
Water solubility:
1.532 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no Melting point used.
Input: log Kow = 5.68 (estimated)

SMILES : OC(C=C)(CCC=C(CCC=C(C)C)C)C

CHEM   : 1,6,10 -Dodecatrien-3 -ol,3,7,11 -trimethyl-

MOL FOR: C15 H26 O1

MOL WT : 222.37

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

Log Kow  (estimated)  :  5.68

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  5.68

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

     --------------------   -----

      alcohol, aliphatic 0.510

  Log Water Solubility  (in moles/L) :  -5.162

  Water Solubility at 25 deg C (mg/L):  1.532

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 1.532 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
not specified
Remarks:
EPIsuite QSAR internal experimental database
Adequacy of study:
weight of evidence
Study period:
1992
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: EPIsuite QSAR internal experimental database
Justification for type of information:
Data comes from EPIsuite QSAR internal experimental database. There are secondary sources that do not support this result. Therefore it is considered as not reliable due to lack of details and discrepances between available data.
Principles of method if other than guideline:
No data.
Water solubility:
546 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported.
Remarks:
Experimental data
Details on results:
pH not reported.

Other results for this constituent were found in two secondary sources:
2911 mg/L (EPISuite, WSKOW v1.42 est)
863,21 mg/L (EPISuite, WaterNT v1.01 est)

For this reason data was considered not reliable.
Conclusions:
No interpretation of the results was stated.
Executive summary:

The EPISuite QSAR internal experimental database provides, as secondary source, some physico-chemical properties.

The water solubility of the test substance was 546 mg/L at 25°C in the study "Yalkowsky, Sh & Dannefelser, RM, 1992". There are secondary sources that not support this result. Therefore it is considered as not reliable due to lack of details and discrepances between available data.

Endpoint:
water solubility
Type of information:
not specified
Adequacy of study:
weight of evidence
Study period:
2015
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:
11 020 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 : very soluble (>10000 mg/L)
Executive summary:

The HSDB database provides, as secondary source, some physico-chemical properties. A water solubility of 11020 mg/L at 25°C is reported for vanillin (no data on purity, nor method, nor pH).

Description of key information

Water solubility of known components of the substance ranging between 1.532 and 11020 mg/L at ambient temperature (literature and QSAR).

Key value for chemical safety assessment

Additional information

No study was conducted on the substance itself.

The test item is a natural complex substance (NCS). It is an UVCB with constituents of different solubility. Therefore the global solubility of the substance will depend on the loading rate (with varying ratio of constituents in the dissolved phase).

Even if the substance is a mixture of several constituents, seven of them represent the identity of the substance in the substance identity profie (SIP) and in the boundary composition (see point 1.2).

Therefore a Weight of Evidence approach was considered and the water solubility of the known constituents of the substance was gathered (literature data or QSAR estimations).

Literature provided data and QSAR estimations for 7 major constituents of the substance:

- trans-cinnamic acid WS ca 546 mg/L (not reliable),

- benzoic acid WS ca 3500 mg/L,

- vanillin WS ca 11020 mg/L,

- benzyl benzoate WS ca 15,39 mg/L (EPISuite- WSKowWin v1.42),

- benzyl cinnamate WS ca 9,269 mg/L (EPISuite- WSKowWin v1.42),

- benzyl alcohol WS ca 42.9 mg/L,

- nerolidol WS ca 1.532 mg/L (EPISuite- WSKowWin v1.42)

As no CSA is required for the tonnage band of concern, no key value was retained (nor calculated weighted WS nor worst-case).