Reaction products of tetradecan-1-ol and L-(+)-lactic acid

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2013

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:

EPIWIN: Water Solubility from Kow (WSKOW v1.42)

1. SOFTWARE

2. MODEL (incl. version number)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
- Input used in model prediction - SMILES: CCCCCCCCCCCCCCOC(=O)C(C)O
- Other identifiers: CAS number: 1323-03-1, EC number: 215-350-1, Chemical name: Tetradecyl lactate, Structural formula: C17H34O3, InChI: InChI=1/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16(2)18/h16,18H,3-15H2,1-2H3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF or providing a link]
- Defined endpoint:
- Unambiguous algorithm:
- Defined domain of applicability:
- Appropriate measures of goodness-of-fit and robustness and predictivity:
- Mechanistic interpretation:

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
- Descriptor domain:
- Structural and mechanistic domains:
- Similarity with analogues in the training set:
- Other considerations (as appropriate):

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
Based on QSAR estimations, tetradecyllactate appears to be slightly soluble, i.e. between 0.1 and 1mg/L.

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:

0.633 mg/L

Temp.:

25 °C

pH:

7

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

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

         Water Sol: 0.6326 mg/L

 

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

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, tetradecyllactate appears to be slightly soluble, i.e. between 0.1 and 1mg/L.

Reference 2

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:

other: Values estimated with the Endpoint estimater in QSAR Toolbox and data from SIDS.

Justification for type of information:

EPIWIN: Water Solubility from Kow (WSKOW v1.42)

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 - <= 0.6 mg/L

Conc. based on:

other: main constituents

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-C14	0.63	mg/L*	-
OH-C14	0.60	mg/L*	0.191 mg/L

*See below

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

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

         Water Sol: 0.6326 mg/L

 

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

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 Reaction products of tetradecan-1-ol and L-(+)-lactic acid appear to be slightly soluble, i.e. between 0.2 and 0.6 mg/L.

Description of key information

Based on QSAR estimations the main components in Reaction products of tetradecan-1-ol and L-(+)-lactic acid appear to be slightly soluble, i.e. between 0.2 and 0.6 mg/L. The key values relates to the highest value corresponding with the estimated water solubility of tertadecyllactate.

Key value for chemical safety assessment

Water solubility:

0.6 mg/L

at the temperature of:

25 °C