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Water solubility

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Reference
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: Values estimated with the Endpoint estimater in QSAR Toolbox.
Justification for type of information:
1. SOFTWARE: OECD QSAR TOOLBOX
2. MODEL (incl. version number): WSKOW v1.42
3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Water Solubility
- Defined domain of applicability: Water Sol from Kow
Principles of method if other than guideline:
Calculation of Water Solubility based on the Kow .
GLP compliance:
no
Type of method:
other: WSKOW v1.42
Water solubility:
>= 0.2 - <= 6.3 mg/L
Temp.:
25 °C
pH:
7
Remarks on result:
other: This range is based on the various water solubility values for the different constituents.

Water solubility values for the various constiuents in the product:

Alkylester of

lactate/Alcohol

Estimated

From database/SIDS

C3O2-C12

6.3

 mg/L*

1,0100 mg/L**

C3O2-C14

0.63

 mg/L*

-

OH-C12

4.1

 mg/L*

4 mg/L

OH-C14

0.60

 mg/L*

0.191 mg/L

*See below

** The reliability of this value is equivocal as it largely exceeds the expected solubility.

Water Sol from Kow (WSKOW v1.42) Results:

========================================

 

         Water Sol: 6.301 mg/L

 

Experimental Water Solubility Database Match:

 Name    : lactic acid dodecylester

 CAS Num : 6283-92-7

 Exp WSol : 1.01E+004 mg/L (25 deg C)

Log Kow (estimated) : 4.73

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 4.73

 

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) : -4.613

  Water Solubility at 25 deg C (mg/L): 6.301

---------------------------------------------

Water Sol from Kow (WSKOW v1.42) Results:

========================================

         Water Sol: 0.6326 mg/L

 

SMILES : O=C(OCCCCCCCCCCCCCC)C(O)C

Name    : lactic acid tetradecylester

Cas  : 1323-03-1

MOL FOR: C17 H34 O3

MOL WT : 286.46

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

Log Kow (estimated) : 5.71

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 5.71

 

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) : -5.656

  Water Solubility at 25 deg C (mg/L): 0.6326

---------------------------------------------

Conclusions:
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Based on QSAR estimations the main components in Ceraphyl 41 appear to be slightly soluble, i.e. between 0.1 and 10 mg/L.

Description of key information

The solubility values in water based on QSAR calculations show that the C12 -C16 alkyl lactates are only slightly soluble in water and solubility decreases with increasing length of the carbon chain. Under experimental conditions the actual solubility of these lactate appear to be even lower. The key value is based on the QSAR value for the C12 alkyl lactate, which appears to be the highest.

Key value for chemical safety assessment

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

Additional information