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

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2013

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 adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6
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]

Principles of method if other than guideline:

Calculation based on MPBPWIN (v1.43)

GLP compliance:

no

Type of method:

other: QSAR Estimation Adapted Stein and Brown Method

Specific details on test material used for the study:

Not applicable

Boiling pt.:

358.49 °C

Atm. press.:

1 atm

Decomposition:

no

MPBPWIN (v1.43) Program Results:

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

Experimental Database Structure Match: no data

 

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

CHEM   : 1323 -03 -1

MOL FOR: C17 H34 O3

MOL WT : 286.46

------------------------ SUMMARY MPBPWIN v1.43 --------------------

Boiling Point: 358.49 deg C (Adapted Stein and Brown Method)

Reference 2

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2014

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 adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

1. SOFTWARE

2. MODEL (incl. version number)

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

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]
The boiling process of this product is expected to occur over a range of temperatures between 280 and 360 °C.

Principles of method if other than guideline:

Data provided by QSAR Toolbox

GLP compliance:

no

Type of method:

other: QSAR

Boiling pt.:

> 280 - < 360 °C

Atm. press.:

1

Remarks on result:

other: The substance is an UVCB with various constituents and thus exhibits boiling over a temperature range instead an exact boiling point.

Boiling point of tetradecyllactate estimated using the Adapted Stein and Brown Method:

CAS	NAME	Molecular formula	Data	Press. atm.
1323-03-1	tetradecyl lactate	C17H34O3	358 °C	1

Boiling points of tetradecanol available from QSAR Toolbox/SIDS:

CAS	NAME	Molecular formula	Data	Press. atm.
112-72-1	myristyl alcohol; tetradecanol; 1-tetradecanol	C14H30O	289 °C	1

Conclusions:

The boiling process of this product is expected to occur over a range of temperatures between 280 and 360 °C.

Reference 3

Endpoint:

boiling point

Type of information:

other: SDS

Adequacy of study:

weight of evidence

Study period:

2011

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

other: Value originates from the SDS of CERAPHYL 50.

Principles of method if other than guideline:

- Principle of test: Determination of the melting/freezing point
- Short description of test conditions: not specified
- Parameters analysed / observed: not specified

GLP compliance:

not specified

Boiling pt.:

325 °C

Atm. press.:

1 atm

Description of key information

As the reaction product contains tetradecyl lactate and tetradecanol, the estimated boiling point is the average of the boiling point range of 280 to 360 °C.

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

320 °C