N,N-bis(2-hydroxyethyl)undec-10-enamide

Vapour pressure

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

The vapour pressure (VP) value for the test substance were estimated using the Consensus method of the US EPA T.E.S.T v.4.2.1. Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter.

Key result

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: predicted for the main constituents (indicating low vapour pressure or volatility)

Predicted value:

The estimated VP values for the remaining constituents using the Consensus method were as follows:

Table 1: Vapour pressure predictions: Consensus

Constituents/Carbon chain length*	Mean/adjusted conc.	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	Vapour pressure (Pa) TEST	VP x Xi TEST (Pa)
C11	90	1	6.88E-05	6.88E-05
			VP=	6.88E-05

*Glycerol or DEA residues have not been considered for QSAR predictions

Table 2: Domain evaluation

Substance		Model	Applicability Domain			Prediction accuracy
Carbon chain length	Concentration range	TEST Consensus	General	Descriptor	Structural	MAE for chemicals with similarity coefficient ≥ 0.5; Dataset MAE is 0.47	Accuracy
C11	>80 - <=100 %	Hierarchical clustering	ID	ID	ID	0.40	High
		Group contribution	ID	ID	ID
		FDA	ID	The predicted value is not inside the model ellipse for the largest cluster built (75 chemicals)
		Nearest neighbour	ID	MW-OD	OD
				Log Kow-ID	(similarity coefficient: 0.76; structural fragments: OD (missing amide (-N< [aliphatic attach]) group present in target)

MW: molecular weight, log Kow: partition coefficient; VP: Vapour pressure; ID: in domain, OD: out domain

Conclusions:

Using the Consensus method, of T.E.S.T. v4.2.1 program, the weighted average VP value for test substance was predicted to be 6.88E-05 Pa at 25°C.

Executive summary:

The vapour pressure (VP) of the test substance, C11-unsatd. DEA, was calculated using the Consensus method of T.E.S.T. v4.2.1 program. Since the test substance is a Mono-constituent, the VP was predicted using SMILES codes as the input parameter. Using the Consensus method, the predicted VP value of the constituent was 6.88E-05 Pa at 25 °C, indicating a low vapour pressure (US EPA, 2019). As the constituents was not within the MW or the structural fragment domain criteria as defined in the T.E.S.T. user guide of EPA, the VP prediction was considered to be less accurate. Therefore, considering the VP predictions for the constituent, the test substance is expected to have a low volatility potential (ECHA, 2017) and low fugacity (ECHA, 2009), leading to low inhalation exposure to users and environmental exposure through air or via volatilization from water. Further, based on the mean absolute error (MAE) criteria, the prediction accuracy was considered to be moderate. Therefore, the VP predictions for the test substance using T.E.S.T. model overall can be considered to be of reliable with low to moderate confidence.

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details.

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals

Principles of method if other than guideline:

The vapour pressure (VP) value for the test substance were estimated using the Modified Grain method of the MPBPWIN v1.44 program in EPI SuiteTM v4.11. Since the test substance is a UVCB, the VP values were predicted for the individual constituents using SMILES codes as the input parameter.

Type of method:

other: Modified Grain method (using the MPBPWIN v1.44 program in EPI SuiteTM v4.11)

Key result

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: predicted for the main constituents (indicating low vapour pressure or volatility)

Predicted value:

The estimated VP values for the remaining constituents using the modified grain method were as follows:

Table 1: Vapour pressure predictions: Modified Grain Method

Constituents/Carbon chain length*		Mean/adjusted conc		Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)		VP		VP * xi		Domain evaluation
C11’		90		1		1.44E-07		0.000000144		MW, MP (ID), BP, VP (OD), structural fragment (ID)
						VP=		1.44E-07

*Glycerol or DEA residues have not been considered for QSAR predictions

Table 2: Modified vapour pressure predictions: Modified Grain Method

Constituents/Carbon chain length*	Mean/adjusted conc	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	VP	VP * xi	Domain evaluation
C11’	90	1	1.34E-04**	1.34E-04	MW, MP (ID), BP, VP (OD), structural fragment (ID)
			VP=	0.000134

*Glycerol or DEA residues have not been considered for QSAR predictions

** Since the predicted VP values are lower than the cut-off VP value, below which the chances of introduction of error increases, the VP values are simplified and presented as less than the cut-off, instead of the individual predictions.

Vapour pressure prediction results:

Experimental Database Structure Match: no data

 

SMILES : OCCN(CCO)C(=O)CCCCCCCCC=C

CHEM  : C11'

MOL FOR: C15 H29 N1 O3

MOL WT : 271.40

------------------------ SUMMARY MPBPWIN v1.44 --------------------

 

 

Boiling Point: 418.16 deg C (Adapted Stein and Brown Method)

 

Melting Point: 219.89 deg C (Adapted Joback Method)

Melting Point: 130.50 deg C (Gold and Ogle Method)

Mean Melt Pt : 175.20 deg C (Joback; Gold,Ogle Methods)

 Selected MP: 152.85 deg C (Weighted Value)

 

Vapor Pressure Estimations (25 deg C):

 (Using BP: 418.16 deg C (estimated))

 (Using MP: 152.85 deg C (estimated))

   VP: 9.73E-011 mm Hg (Antoine Method)

     : 1.3E-008 Pa (Antoine Method)

   VP: 1.08E-009 mm Hg (Modified Grain Method)

     : 1.44E-007 Pa (Modified Grain Method)

   VP: 3.37E-007 mm Hg (Mackay Method)

     : 4.5E-005 Pa (Mackay Method)

 Selected VP: 1.08E-009 mm Hg (Modified Grain Method)

            : 1.44E-007 Pa (Modified Grain Method)

 Subcooled liquid VP: 2.17E-008 mm Hg (25 deg C, Mod-Grain method)

                    : 2.89E-006 Pa (25 deg C, Mod-Grain method)

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 12 | -CH2-            |  24.22 | 290.64

 Group | 1 | =CH2             |  16.44 |  16.44

 Group | 1 | =CH-             |  27.95 |  27.95

 Group | 2 | -OH (primary)    |  88.46 | 176.92

 Group | 1 | -C(=O)N<         | 142.77 | 142.77

  *  |    | Equation Constant |         | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 852.90

RESULT- corr | BOILING POINT in deg Kelvin | 691.32

            | BOILING POINT in deg C      | 418.16

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

 

-------+-----+--------------------+----------+---------

 TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE 

-------+-----+--------------------+----------+---------

 Group | 12 | -CH2-            |  11.27 | 135.24

 Group | 1 | =CH2             |  -4.32 |  -4.32

 Group | 1 | =CH-             |   8.73 |   8.73

 Group | 2 | -OH (primary)    |  44.45 |  88.90

 Group | 1 | -C(=O)N<         | 142.00 | 142.00

  *  |    | Equation Constant |         | 122.50

=============+====================+==========+=========

  RESULT   | MELTING POINT in deg Kelvin | 493.05

            | MELTING POINT in deg C      | 219.89

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

Conclusions:

Using the Modified Grain method, of MPBPWIN v1.44 program of EPI SuiteTM, the weighted average VP value for test substance was predicted to be <1.34E-4 Pa at 25°C.

Executive summary:

The vapour pressure (VP) of the test substance, C11-unsatd. DEA, was predicted using the Modified Grain method of the MPBPWIN v1.44 program (EPI SuiteTMv4.11). The test substance is mono constituent, the VP values were predicted using SMILES codes as the input parameter. Using the Modified Grain method, the VP value of the test substance was 1.44E-07 Pa at 25°C (original estimate) (US EPA, 2019). Since the constituent does not meet the boiling point (BP) and VP molecular descriptor domain criteria as defined in the MPBPVP user guide of EPI Suite TM, the VP prediction was considered to be less accurate. However, for the VP parameter the chances of introducing errors when the predicted VP values were below the cut-off set by the tool, was reduced by substituting the individual VP values as less than the cut-off value (i.e., <1.34E-4 Pa). Therefore, the VP value was calculated as <1.34E-4 Pa, indicating the test substance to have a low volatility potential (ECHA, 2017) and low fugacity (ECHA, 2009), leading to low inhalation exposure to users and environmental exposure through air or via volatilization from water. Overall, the VP predictions for the test substance using MPBPVP model of EPI Suite TM can be considered to be reliable with low to moderate confidence.

Description of key information

Weighted average vapour pressure values for the test substance were also modelled using the Modified Grain method of the MPBPWIN v1.44 program of EPI Suite and the Consensus method of the T.E.S.T. v4.2.1 program. 

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

Using the Modified Grain method of the MPBPWIN v1.44 program of EPI Suite, the weighted average vapour pressure for the test substance was predicted to be <1.34E-4 Pa at 25°C. According to the Consensus method of the T.E.S.T. v4.2.1 program, the weighted average vapour pressure was 6.88E-5 Pa at 25°C.