Benzyldimethyl(octadecyl)ammonium chloride

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

Study period:

2017

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 an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.

Qualifier:

according to guideline

Guideline:

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

Qualifier:

according to guideline

Guideline:

other: ECHA guidance on information requirements and chemical safety assessment Chapter R.7a: Endpoint specific guidance.

Version / remarks:

Version 3.0 August 2014

Qualifier:

according to guideline

Guideline:

other: Comission Regulation (EC) No 440/2008 of 30 May 2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the european parliament and of the counsil on the REACH,last amended by comission Regulation (EC) No 2017/735 of A.4 vapour pressure.

Version / remarks:

14 February 2017

Principles of method if other than guideline:

The vapour pressure value of the test substance was determined using CAS number or SMILES as input parameter in the MPBPWIN v1.43 program of EPI Suite v4.11

Type of method:

other: QSAR estimation using modified grain method

Specific details on test material used for the study:

Input parameter:
CAS: 122-19-0
SMILES: [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1

Key result

Test no.:

#1

Temp.:

25 °C

Vapour pressure:

0 Pa

SMILES : CCCCCCCCCCCCCCCCCCN(CL)(C)(C)Cc1ccccc1

CHEM   : C18 ADBAC

MOL FOR: C27 H50 CL1 N1

MOL WT : 424.16

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

Boiling Point:  607.25 deg C (Adapted Stein and Brown Method)

Melting Point:  349.84 deg C (Adapted Joback Method)

Melting Point:  240.91 deg C (Gold and Ogle Method)

Mean Melt Pt :  295.38 deg C (Joback; Gold,Ogle Methods)

 Selected MP:  262.70 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

 (Using BP: 607.25 deg C (estimated))

 (Using MP: 262.70 deg C (estimated))

   VP:  1.1E-017 mm Hg (Antoine Method)

     :  1.46E-015 Pa  (Antoine Method)

   VP:  1.19E-013 mm Hg (Modified Grain Method)

     :  1.59E-011 Pa  (Modified Grain Method)

   VP:  4.49E-013 mm Hg (Mackay Method)

     :  5.98E-011 Pa  (Mackay Method)

 Selected VP:  1.19E-013 mm Hg (Modified Grain Method)

            :  1.59E-011 Pa (Modified Grain Method)

 Subcooled liquid VP:  4.77E-011 mm Hg (25 deg C, Mod-Grain method)

                    :  6.36E-009 Pa  (25 deg C, Mod-Grain method)

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

TYPE  | NUM |  BOIL DESCRIPTION  |  COEFF   |  VALUE  

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

Group |  3  |  -CH3              |   21.98  |   65.94

Group | 18  |  -CH2-             |   24.22  |  435.96

Group |  1  |  -Cl               |   34.08  |   34.08

Group |  5  |  CH (aromatic)     |   28.53  |  142.65

Group |  1  |  -C (aromatic)     |   30.76  |   30.76

Group |  1  |  >N< (+5)          |  340.00  |  340.00

  *   |     |  Equation Constant |          |  198.18

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

RESULT-uncorr|  BOILING POINT in deg Kelvin  | 1247.57

RESULT- corr |  BOILING POINT in deg Kelvin  |  880.41

            |  BOILING POINT in deg C       |  607.25

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

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

TYPE  | NUM |  MELT DESCRIPTION  |  COEFF   |  VALUE  

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

Group |  3  |  -CH3              |   -5.10  |  -15.30

Group | 18  |  -CH2-             |   11.27  |  202.86

Group |  1  |  -Cl               |   13.55  |   13.55

Group |  5  |  CH (aromatic)     |    8.13  |   40.65

Group |  1  |  -C (aromatic)     |   37.02  |   37.02

Group |  1  |  >N< (+5)          |  340.00  |  340.00

  *   |     |  Equation Constant |          |  122.50

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

  RESULT    |  MELTING POINT in deg Kelvin  |  741.28

RESULT-limit|  MELTING POINT in deg Kelvin  |  623.00

            |  MELTING POINT in deg C       |  349.84

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

Conclusions:

The estimated vapour pressure of the test substance C18 ADBAC using MPBPWIN v1.43 program of EPI Suite v4.11 was 1.59E-11 Pa at 25˚C.

Executive summary:

The vapour pressure (VP) value for the test substance, C18 ADBAC, was estimated using the Modified Grain method of the MPBPWIN v1.43 program of EPI Suite v4.11. CAS number was used as the input parameter. The estimated VP value of the test substance was determined to 1.59E-11 Pa at 25˚C (US EPA, 2018), indicating low volatility (ECHA R.7c, 2017). The vapour pressure estimate was not completely within the applicability domain of the model, hence is considered to be reliable with restriction(Trapp, 2017).

Reference 2

Endpoint:

vapour pressure

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 19, 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source

Justification for type of information:

QSAR prediction from an well known and acknowledged tool.

Qualifier:

no guideline required

Principles of method if other than guideline:

The vapour pressure (VP) value for the test substance was estimated using the Grain-Watson and Grain-Antoine based methods of the ChemProp. v6 program. SMILES code was used as the input parameter for the vapour pressure estimation for the test substance.

Key result

Test no.:

#1

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: Log Plv at 298.15 K by Grain - mod. ANTOINE was -4.24

Key result

Test no.:

#2

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0 Pa

Remarks on result:

other: Log Plv at 298.15 K by Grain - mod. WATSON was -6.95

Results

Model	log Plv (Pa)	Plv (Pa)
log Plv at 298.15 K by Grain - mod. ANTOINE -	-4.24	5.75E-05
log Plv at 298.15 K by Grain - mod. WATSON -	-6.95	1.12E-07

Conclusions:

Using the Grain-Watson and Grain-Antoine based methods of the ChemProp. v6 program, the vapour pressure of the test substance was calculated to be 5.75E-5 to 1.12E-7 Pa.

Executive summary:

The vapour pressure (VP) value for the test substance was estimated using the Grain-Watson and Grain-Antoine based methods of the ChemProp. v6 program. SMILES code was used as the input parameter for the vapour pressure estimation for the test substance. The vapour pressure value of the test substance was calculated to be 5.75E-5 to 1.12E-7 Pa (UFZ, 2018), indicating low volatility (ECHA R.7c, 2017). The estimate for the test substance is considered to be reliable with restrictions, as no details about domain evaluations are available.

Reference 3

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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.

Qualifier:

according to guideline

Guideline:

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

Deviations:

not applicable

Key result

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0 Pa

QSAR TEST results

SMILES	Flash point - TEST (Nearest neighbour)*xi deg C	MAE for chemicals with similarity coefficient ≥ 0.5; External and training dataset MAE are 0.82 and 0.72, respectively	Domain evaluation for MAE
CCCCCCCCCCCCCCCCCCN(CL)(C)(C)Cc1ccccc1	7.38E-07	0.98 and 0.74	OD - Training dataset, External dataset

MAE (mean absolute error)

For detailed results, kindly refer the attached background material section.

Conclusions:

Using the Nearest neighbor method of the T.E.S.T. v4.2.1 program, the vapour pressure of the test substance was calculated to be 7.38E-7 Pa.

Executive summary:

The vapour pressure (VP) value for the test substance was estimated using the Nearest neighbor method method of the T.E.S.T. v4.2.1 program. SMILES code was used as the input parameter in the QSAR model. The estimated VP value of the test substance was 7.38E-7 Pa (US EPA, 2018), indicating low volatility (ECHA R.7c, 2017). However, the confidence in the predicion is considered to be low, as the mean absolute error (MAE) value for similar chemicals (≥0.5) were determined to be higher (i.e., 0.98 and 0.74) in comparison to the MAE values for external and training data set (i.e. 0.82 and 0.72). The estimate for the test substance considered to be reliable with restrictions, as it does not completely fall within of the applicability domain.

Reference 4

Endpoint:

vapour pressure

Type of information:

experimental study

Adequacy of study:

weight of evidence

Study period:

From September 06, 2017 to November 23, 2017

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

EU Method A.4 (Vapour Pressure)

Deviations:

not specified

GLP compliance:

yes

Type of method:

static method

Key result

Test no.:

#1

Temp.:

ca. 20 °C

Vapour pressure:

ca. 6.6 Pa

Full test results

Temp / °C	Temp / K	P / mbar		**P / Pa
Run 1
*20	293.15		0.45	45
20.2	293.35		0.3727	37.27
30.0	303.15		4.8	480
40.0	313.15		13.5	1350
Run 2
20	293.15		2.5	250
Run 3
*20	293.15		0.08	8
20.0	293.15		0.0655	6.55
30.0	303.15		0.882	88.2
40.0	313.15		4.3	430

* - Determined by extrapolation/interpolation (inside points)

** - Calculated

 

Comment

Run 1: 12.1 g of sample was degassed for approximately 35 h. Starting vacuum was 0.0014 mbar.

 

Run 2: 10.61 g of sample was degassed for 21 h. Starting pressure was 0.0020 mbar. A single point determination was performed at 20°C over a 7 h period. Due to the higher value obtained a 20°C for run 2 it was possible that the sample had not fully

degassed over the 21 h period.

 

Run 3: Due to the range of values obtained at 20°C for the previous two runs it was decided to perform a third analysis with an extended degassing period. 11.11 g of sample was degassed for 86 h. Starting pressure was 0.0012 mbar.

Due to curvature in the trend the direct measurement taken at 20°C has been reported as the vapour pressure.

Conclusions:

Under study conditions, the vapour pressure of the test substance was determined to be 6.6 Pa at 20°C.

Executive summary:

A study was conducted to determine the vapour pressure of the test substance, C18 ADBAC (active: 89.5%), using static method, according to EU Method A4, in compliance with GLP. In the run 1 (12.1 g test substance, degassed - 35 h, Starting vacuum - 0.0014 mbar) and run 2 (10.61 g test substance, degassed - 21 h, Starting pressure - 0.0020 mbar), result values obtained were 45 and 250 Pa respectively. Due to the higher value obtained at 20°C for run 2, the study author concluded that it was possible that the sample had not fully degassed over the 21 h period. Therefore, a third analysis was performed with an extended degassing period (11.11 g test substance, degassed - 86 h. Starting pressure - 0.0012 mbar) resulting in VP value of 6.6 Pa at 20°C. Due to curvature in the trend the direct measurement taken at 20°C was reported as the vapour pressure of the test substance. Under study conditions, the vapour pressure of the test substance was determined to be 6.6 Pa at 20°C (Chilworth, 2017).

Description of key information

The vapour pressure of the test substance was determined using the static method, according to EU Method A.4, (Chilworth, 2017) as well using three QSAR i.e., EPI Suite v.4.11, US EPA T.E.S.T (US EPA, 2018) and ChemProp (UFZ, 2018).

Key value for chemical safety assessment

Vapour pressure:

0 Pa

at the temperature of:

25 °C

Additional information

In absence of a reliable experimental study with the test substance, the vapour pressure (VP) endpoint has been assessed based on the below weight of evidence:

- Experimental VP = 6.6 Pa at 20 °C; the measured VP value is considered to be reliable with restrictions, as it can be suspected to be influenced by trapped gas/solvent/impurities.

- Estimated VP = 1.59E-11 Pa at 25°C (using modified grain method of EPI Suite v.4.11 program); 7.38E-7 at 25°C (using consensus method of T.E.S.T. v.4.2.1); the estimates are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain. Also, the two QSAR models are not powered enough to predict ionic substances. Therefore the VP was estimated using a third QSAR model, ChemProp v.6.0, which resulted in VP values 5.75E-5 Pa and 1.12E-7 Pa at 25°C using modified Grain Antoine and modified Grain Watson methods respectively.

- Experimental VP of structurally similar substance, C12-16 ADBAC: 1.5E-03 Pa at 20°C and 1.58E-3 Pa at 25°C (ECHA REACH dossier; EC: 939-253-5).

Overall, based on the available weight of evidence, the test substance can be considered to have low volatility. However, in absence of a reliable experimental value, the higher QSAR based VP value (i.e., 5.75E-5 Pa) at25°C has been considered further for hazard/risk assessment.