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Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
It is technically not possible to conduct the study as a consequence of the properties of the substance. Specifically, the substance is highly insoluble in water and it is not possible to analyse the test substance with any technique at low levels on the basis of this property.
The following statement was included in a physico-chemical properties study by Baltussen (2010) concerning the feasibility of a water solubility study on the test substance:
“It is not possible to specifically analyse the intact test substance with any technique at low levels which is required due to the expected low water solubility of the test substance. In conclusion, the test on the water solubility of the test substance could not be performed”
Qualifier:
according to guideline
Guideline:
other: WSKOWWIN Vers 1.42
Principles of method if other than guideline:
Calculation
GLP compliance:
no
Water solubility:
ca. 0 mg/L
Temp.:
25 °C
pH:
>= 7
Conclusions:
The water solubility has been calculated to be 1.907 E-12 mg/l (EPIWIN)
Executive summary:

                 Water Sol: 1.907e-012 mg/L

SMILES : [Sn](SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)(SCC(=O)OCC(CC)CCCC)CCCCC

        CCC

CHEM   : 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4-[[2-[(2-ethyl

        hexyl)oxy]-2-oxoethyl]thio]-4-octyl-7-oxo-, 2-ethy

MOL FOR: C38 H74 O6 S3 Sn1

MOL WT : 841.90

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

Log Kow  (estimated)  :  14.42

Log Kow (experimental):  not available from database

Log Kow used by Water solubility estimates:  14.42

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) :  -17.645

  Water Solubility at 25 deg C (mg/L):  1.907e-012

Endpoint:
water solubility
Data waiving:
study technically not feasible
Justification for data waiving:
other:
Justification for type of information:
JUSTIFICATION FOR DATA WAIVING
In accordance with Annex XI section 2 of the Regulation EC 1907/2006, testing for a specific endpoint may be omitted, if it is technically not possible to conduct the study as a consequence of the properties of the substance.
Although column 2 of REACH Annex VII (section 7.7) states that a substance that appears 'insoluble’ in water, shall be subject to a limit
test up to the detection limit of the analytical method, a QSAR prediction has caluclated the water solubility of the substance to be 1.907 E-12 mg/L (EPIWIN).

The following statement was included in a physico-chemical properties study by Baltussen (2010) concerning the feasibility of a water solubility study on the test substance:
“It is not possible to specifically analyse the intact test substance with any technique at low levels which is required due to the expected low water solubility of the test substance”
It was therefore concluded that the test on the water solubility of the test substance could not be performed.

Description of key information

In accordance with Annex XI section 2 of the Regulation EC 1907/2006, testing for a specific endpoint may be omitted, if it is technically not possible to conduct the study as a consequence of the properties of the substance.

Although column 2 of REACH Annex VII (section 7.7) states that a substance that appears 'insoluble’ in water, shall be subject to a limit

test up to the detection limit of the analytical method, a QSAR prediction has caluclated the water solubility of the substance to be 1.907 E-12 mg/L (EPIWIN).

The following statement was included in a physico-chemical properties study by Baltussen (2010) concerning the feasibility of a water solubility study on the test substance:

“It is not possible to specifically analyse the intact test substance with any technique at low levels which is required due to the expected low water solubility of the test substance”

It was therefore concluded that the test on the water solubility of the test substance could not be performed.

The key value for CSA is taken from a QSAR calculation.

Key value for chemical safety assessment

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

Additional information