monoesters of C16 and C18 (branched and linear) fatty acids with decan-1-ol

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

1. SOFTWARE
EPI Suite version 4.11

2. MODEL (incl. version number)
Mpbpwin v. 1.43

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: Mpbpwin Model version 1.43
The model estimates vapour pressure by three different methods:
- the Antoine equation (Lyman WJ, Reehl WF and Rosenblatt DH. 1990. Handbook of Chemical Property Estimation Methods. Washington, DC: American Chemical Society);
- the Modified Grain Method (Lyman WJ. 1985. In: Environmental Exposure From Chemicals. Volume I. Neely WB and Blau GE (eds). Boca Raton, FL: CRC Press, Inc., Chapter 2);
- the Mackay Method (Lyman WJ. 1985. In: Environmental Exposure From Chemicals. Volume I. Neely WB and Blau GE (eds). Boca Raton, FL: CRC Press, Inc.).
MPBPWIN selects a “suggested” vapour pressure: the modified Grain for solids and the average of the Antoine and the modified Grain for liquids and gases.
A dataset of 3037 compounds with experimentally determined vapour pressure values has been used to evaluate the model (using the “suggested” values as outcome), giving a correlation coefficient of 0.914. The evaluation clearly shows that the model reliability decrease for vapour pressure below 0.0001 Pa.
The dataset contains 1642 compounds with available experimental Boiling points and Melting points. The correlation coefficient evaluated on this subset (0.949) indicates that VP estimates are more accurate when experimental BP and MP are available.

- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

25 °C

Vapour pressure:

0.003 Pa

Vapour pressure of Decyl isostearate – EPISuite 4.11- MPBPWIN v 1.43
1	Substance
	1.1	CAS number			84605-08-3
	1.2	EC number			306-448-6
	1.3	Chemical name
			IUPAC		Decyl 16-methylheptadecanoate
			Other (ISO)		Heptadecanoic acid, 16-methyl-, decyl ester
			Other		Decyl isostearate
	1.4	Structural formula
	1.5	Structure codes
			SMILES		CCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
			InChI		InChI=1S/C28H56O2/c1-4-5-6-7-8-17-20-23-26-30-28(29)25-22-19-16-14-12-10-9-11-13-15-18-21-24-27(2)3/h27H,4-26H2,1-3H3
			Other
			Stereochemical features		N/A
2	General Information
	2.1	Date of QPRF			09 March 2018
	2.2	Author and contact details			Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD
3	Prediction
	3.1	Endpoint (OECD Principle 1)
			Endpoint		Vapour Pressure
			Dependent variable		VP (mmHg)
	3.2	Algorithm (OECD Principle 2)
			Model or submodel name		MPBPWIN
			Model version		KOWWIN™ v1.68 part of EPI Suite™ 4.11
			Reference to QMRF		There is no QMRF available. Information to EPI Suite™ models can be found in the Help files for the models provided by the EPA. Further information can also be found at the EPI Suite websitehttps://www.epa.gov/tsca-screening-tools/epi-suitetm-estimation-program-interface. For information similar to those provided in the QMRF it is also referred to section below MPBPWIN Estimation Methodology, Accuracy, & Domain.
			Predicted values (model result)		Antoine Method: 1.02x10^-5mm Hg (0.00136 Pa) Modified Grain Method: 3.16x10^-5mmHg (0.00421 Pa) Mackay Method: 6.41x10^-5mmHg ( 0.00854 Pa)
			Predicted values (comments)		According to the MPBPWIN helpfile, for liquids and gases, the suggested VP is the average of the Antoine and the modified Grain estimates. Therefore Vapour Pressure = 2.09x10^-5mmHg (0.00279 Pa)
			Input for prediction		SMILES: see "Test material information" Measured melting point: 18°C Measured boiling point: 376°C
			Calculated descriptor values		n/a
	3.3	Applicability domain (OECD Principle 3)
			Domains		i.	No applicability domain is identified by the software authors; however they do suggest that one domain worth considering would be the minimum and maximum molecular weights of the test set compounds. The predicted compound is in the Domain of the Test set: 16.04≤ Mr≤ 943.17
			Structural analogues		EPISUITE (MPBPWIN) does not provide information on structural analogues due to the nature of the regression algorithm.
			Consideration on structural analogues		Not applicable, see above.
	3.4	The uncertainty of the prediction (OECD principle 4)
					The uncertainty is not measurable for individual predictions where the molecular weight lies within the applicability domain, however a detailed explanation of the mean error is reported in the Estimation Methodology, Accuracy, & Domain section below.
	3.5	The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
					EPISUITE (KOWWIN) based on regression algorithm
4	Adequacy (Optional)
	4.1	Regulatory purpose			Partition coefficient endpoint for REACh registration.
	4.2	Approach for regulatory interpretation of the model result
					No unit conversion necessary (unitless)
	4.3	Outcome			As the molecular weight of the target molecule is within the applicability domain proposed by the model authors some confidence can be taken from the prediction. Furthermore, the explanatory notes for the model (see below) explain that the use of accurate measured melting and boiling points vastly improve the prediction statistics, affording some confidence in the prediction. Therefore moderate confidence can be placed in the prediction. Also reported below is the output file for a prediction ran without the measured data which can be seen to vastly change the result.
	4.4	Conclusion			The prediction of vapour pressure as 2.09x10^-5mmHg (0.00279 Pa) is considered to be of moderate reliability.

Conclusions:

The vapour pressure of decyl isostearate at 25 ºC was estimated to be 0.00279 Pa (QSAR prediction, EPI Suite v4.11/Mpbpwin v1.43)

Executive summary:

The target molecule is evaluated as compliant with the applicability domain of the model but the performance obtained from the most similar substances are not consistent.

On this basis the model result for the investigated molecule is considered acceptable with restrictions. The result given as 2.09E-5 mmHg (0.00279 Pa) is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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:

1. SOFTWARE
US EPA T.E.S.T. version 4.2

2. MODEL
Vapor Pressure at 25 °C

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model, extracted from the official documentation provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Any other information on results incl. tables".

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

Calculation based on T.E.S.T. version v4.2, consensus method

- Software tool(s) used including version: T.E.S.T. v4.2
- Model(s) used: Vapour Pressure at 25 °C
The model is a consensus result of four independent models built using different approaches: Hierarchical Clustering, FDA Method, Group contribution method, and Nearest neighbor method. For the complete methods' descriptions see field 'Justification for type of information / Attached justification'.
The dataset used for the model development and for the external validation is derived from EPI Suite (US EPA. EPI Suite, Version 4.0) and includes 2511 chemicals with experimentally determined vapour pressure.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'any other information on Material and methods'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Temp.:

25 °C

Vapour pressure:

0 Pa

Remarks on result:

other: Consensus model

Vapour Pressure – Decyl isostearate – T.E.S.T.
1	Substance
	1.1	CAS number			84605-08-3
	1.2	EC number			306-448-6
	1.3	Chemical name
			IUPAC		Decyl 16-methylheptadecanoate
			Other		Heptadecanoic acid, 16-methyl-, decyl ester
			Other		Decyl isostearate
	1.4	Structural formula
	1.5	Structure codes
			SMILES		See “Test material information”
			Other
			Stereochemical features		N/A
2	General Information
	2.1	Date of QPRF			09 March 2018
	2.2	Author and contact details			Envigo, Shardlow Business Park, London Road, Shardlow, Derbyshire, DE72 2GD
3	Prediction
	3.1	Endpoint (OECD Principle 1)
			Endpoint		Vapour pressure at 25 °C
	3.2	Algorithm (OECD Principle 2)
			Model or submodel name		US EPA T.E.S.T Vapor pressure at 25 °C; Consensus method
			Model version		4.2
			Reference to QMRF		There is no QMRF available and provided by US EPA, respectively.
			Predicted values (model result)		Vapor pressure at 25 °C = 7.32 x 10^-9mmHg
			Predicted values (comments)		Unit conversion provided by the software
			Input for prediction		Smiles
			Descriptor values		Due to the large number of descriptors used all information are attached in the software printout section.
	3.3	Applicability domain (OECD Principle 3)
			Domains		i.	Query structure is within the domain of the model
					ii.	All descriptors of the query structure are within ranges
					iii.	Considerations on the mechanism domain are not applicable since statistical model
			Structural analogues		Similar molecules from training and validation set are reported in the attached Model report/QPRF. The similarity degree for the most similar substances is generally high for both the validation set (ca. 0.9) and the training set (0.95 -0.98).
	3.4	The uncertainty of the prediction (OECD principle 4)
					See "Overall Remarks, Attachment"
	3.5	The chemical and biological mechanisms according to the model underpinning the predicted result (OECD principle 5)
					Not applicable since statistical model
4	Adequacy (Optional)
	4.1	Regulatory purpose			Vapour Pressure endpoint for REACh registration.
	4.2	Approach for regulatory interpretation of the model result
					Unit conversion provided by the software.
	4.3	Outcome			The predicted values from all models show poor concordance and error statistics. As a result these values are not individually reported here but the full printouts can be viewed below. The model with the least unacceptable result is the hierarchical clustering model which has the closest concordance of results and the least error from the training set. The consensus provides the predicted value of 7.32x10^-9mmHg (9.76x10^-7Pa).
	4.4	Conclusion			See "Overall Remarks, Attachment" The result is used in a weight of evidence approach.

Conclusions:

The vapour pressure of decyl isostearate at 25 ºC was estimated to be 9.76E-7 Pa (QSAR prediction, US EPA T.E.S.T. v4.2)

Executive summary:

The target molecule is evaluated as compliant with the applicability domain of the models but the performance obtained from the most similar substances are not consistent.

On this basis the model result for the investigated molecule is considered acceptable with restrictions. The result given as 7.32E-9 mmHg (9.76E-7 Pa) is used in a weight of evidence approach, in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2.

Description of key information

Vapour pressure < 0.0001 Pa at 25 °C (QSAR: US EPA T.E.S.T. v4.2, EPI Suite Mpbpwin v1.43)

Additional information

The following vapour pressure values were obtained by means of two QSAR models:

7.32E-9 mmHg (9.76E-7 Pa), US EPA T.E.S.T. v4.2

2.09E-5 mmHg (0.00279 Pa), EPI Suite Mpbpwin v1.43

On the basis of the results obtained on similar molecules, both results are considered of moderate reliability, but the T.E.S.T. model gave better performance. On this basis, this result is selected as key and a vapour pressure < 0.0001 Pa is taken as a conservative key value for the chemical safety assessment for this substance. The results obtained with the Mpbpwin model supports the low vapour pressure for the test item.