Phosphoric acid, decyl octyl ester

Repeated dose toxicity: inhalation

Administrative data

Endpoint:

short-term repeated dose toxicity: inhalation

Data waiving:

other justification

Justification for data waiving:

other:

Cross-reference

Reason / purpose for cross-reference:

data waiving: supporting information

Reference

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

Principles of method if other than guideline:

Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.

Specific details on test material used for the study:

Input data for the model: Representative SMILES of the individual constituents:
1. C8: CCCCCCCCOP(O)(O)=O
2. C10: CCCCCCCCCCOP(O)(O)=O
3. C8-10: CCCCCCCCCCOP(O)(=O)OCCCCCCCC
4. Pyrophosphoric acid: OP(=O)(O)OP(=O)(O)O
5. Decanol: CCCCCCCCCCO
6. Octanol: CCCCCCCCO


See section 1.2 for composition details.

Key result

Test no.:

#1

Temp.:

ca. 25 °C

Vapour pressure:

ca. 0.585 Pa

Remarks on result:

other: QSAR prediction by EPI Suite

Remarks:

MPBPVP model - Modified Grain Method - Weighted average value

QSAR prediction full results

Chemical names	SMILES	Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)	Vp (Pa)	Vp*xi	Domain evaluation
C8	CCCCCCCCOP(O)(O)=O	0.284185615	3.92E-05	1.11E-05	ID (Molecular weight and melting point), OD (Boiling point, vapor pressure)
C10	CCCCCCCCCCOP(O)(O)=O	0.264393883	8.26E-06	2.18E-06	ID (Molecular weight and melting point), OD (Boiling point, vapor pressure)
C8-10	CCCCCCCCCCOP(O)(=O)OCCCCCCCC	0.377310163	4.93E-07	1.86E-07	ID (Molecular weight and melting point), OD (Boiling point, vapor pressure)
Decanol	CCCCCCCCCCO	0.03345137	1.45E+00	4.85E-02	ID (Molecular weight and melting point, Vapoure pressure), OD (Boiling point)
Octanol	CCCCCCCCO	0.040658968	1.32E+01	5.37E-01	ID (Molecular weight and melting point, Boiling point, vapor pressure)
		1.0000000		0.585

VP
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCOP(O)(O)=O
CHEM  :
MOL FOR: C10 H23 O4 P1		MW (Training set)	MW (Validation)
MOL WT : 238.27	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 384.71 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point:  75.00 deg C (Adapted Joback Method)
Melting Point: 110.97 deg C (Gold and Ogle Method)
Mean Melt Pt :  92.98 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP:  83.99 deg C (Weighted Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 384.71 deg C (estimated))
(Using MP: 83.99 deg C (estimated))
VP: 1.25E-008 mm Hg (Antoine Method)
: 1.66E-006 Pa (Antoine Method)
VP: 6.19E-008 mm Hg (Modified Grain Method)
: 8.26E-006 Pa (Modified Grain Method)
VP: 1.04E-005 mm Hg (Mackay Method)
: 0.00138 Pa (Mackay Method)
Selected VP: 6.19E-008 mm Hg (Modified Grain Method)			VP cut off
: 8.26E-006 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 2.27E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.03E-005 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 9 | -CH2-            |  24.22 | 217.98
Group | 2 | -OH (alcohol)    | 106.27 | 212.54
Group | 1 | -O- (nonring)    |  25.16 |  25.16
Group | 1 | O=P<             | 107.23 | 107.23
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 783.07
RESULT- corr | BOILING POINT in deg Kelvin | 657.87
| BOILING POINT in deg C      | 384.71
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 9 | -CH2-            |  11.27 | 101.43
Group | 2 | -OH (alcohol)    |  44.45 |  88.90
Group | 1 | -O- (nonring)    |  22.23 |  22.23
Group | 1 | O=P<             |  50.00 |  50.00
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 379.96
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCCCOP(O)(=O)OCCCCCCCC
CHEM  :
MOL FOR: C18 H39 O4 P1		MW (Training set)	MW (Validation)
MOL WT : 350.48	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 437.61 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point:  75.00 deg C (Adapted Joback Method)
Melting Point: 141.86 deg C (Gold and Ogle Method)
Mean Melt Pt : 108.43 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP:  86.14 deg C (Weighted Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 437.61 deg C (estimated))
(Using MP: 86.14 deg C (estimated))
VP: 2.14E-010 mm Hg (Antoine Method)
: 2.85E-008 Pa (Antoine Method)
VP: 3.7E-009 mm Hg (Modified Grain Method)
: 4.93E-007 Pa (Modified Grain Method)
VP: 5.18E-007 mm Hg (Mackay Method)
: 6.91E-005 Pa (Mackay Method)
Selected VP: 3.7E-009 mm Hg (Modified Grain Method)			VP cut off
: 4.93E-007 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 1.43E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.9E-006 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3             |  21.98 |  43.96
Group | 16 | -CH2-            |  24.22 | 387.52
Group | 1 | -OH (alcohol)    | 106.27 | 106.27
Group | 2 | -O- (nonring)    |  25.16 |  50.32
Group | 1 | O=P<             | 107.23 | 107.23
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 893.48
RESULT- corr | BOILING POINT in deg Kelvin | 710.77
| BOILING POINT in deg C      | 437.61
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3             |  -5.10 | -10.20
Group | 16 | -CH2-            |  11.27 | 180.32
Group | 1 | -OH (alcohol)    |  44.45 |  44.45
Group | 2 | -O- (nonring)    |  22.23 |  44.46
Group | 1 | O=P<             |  50.00 |  50.00
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 431.53
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------
Experimental Database Structure Match:
Name    : 1-DECANOL
CAS Num : 000112-30-1
Exp MP (deg C): 6.9
Exp BP (deg C): 231.1
Exp VP (mm Hg): 8.51E-03
(Pa  ): 1.13E+000
Exp VP (deg C): 25
Exp VP ref   : DAUBERT,TE & DANNER,RP (1989)
SMILES : CCCCCCCCCCO
CHEM  :
MOL FOR: C10 H22 O1		MW (Training set)	MW (Validation)
MOL WT : 158.29	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 238.62 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point:  -9.88 deg C (Adapted Joback Method)
Melting Point:  25.67 deg C (Gold and Ogle Method)
Mean Melt Pt :   7.89 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP:   7.89 deg C (Mean Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 231.10 deg C (exp database))
(MP not used for liquids)
VP: 0.0116 mm Hg (Antoine Method)
: 1.54 Pa (Antoine Method)
VP: 0.0101 mm Hg (Modified Grain Method)
: 1.35 Pa (Modified Grain Method)
VP: 0.12 mm Hg (Mackay Method)
: 15.9 Pa (Mackay Method)
Selected VP: 0.0109 mm Hg (Mean of Antoine & Grain methods)			VP cut off
: 1.45 Pa (Mean of Antoine & Grain methods)		ID	0.0001333 Pa
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 9 | -CH2-            |  24.22 | 217.98
Group | 1 | -OH (primary)    |  88.46 |  88.46
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 526.60
RESULT- corr | BOILING POINT in deg Kelvin | 511.78
| BOILING POINT in deg C      | 238.62
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 9 | -CH2-            |  11.27 | 101.43
Group | 1 | -OH (primary)    |  44.45 |  44.45
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 263.28
| MELTING POINT in deg C      |  -9.88
-------------------------------------------------------
Experimental Database Structure Match:
Name    : 1-OCTANOL
CAS Num : 000111-87-5
Exp MP (deg C): -15.5
Exp BP (deg C): 195.1
Exp VP (mm Hg): 7.94E-02
(Pa  ): 1.06E+001
Exp VP (deg C): 25
Exp VP ref   : DAUBERT,TE & DANNER,RP (1989)
SMILES : CCCCCCCCO
CHEM  :
MOL FOR: C8 H18 O1		MW (Training set)	MW (Validation)
MOL WT : 130.23	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 200.67 deg C (Adapted Stein and Brown Method)		ID	226.85
Melting Point: -32.42 deg C (Adapted Joback Method)
Melting Point:   3.51 deg C (Gold and Ogle Method)
Mean Melt Pt : -14.46 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP: -14.46 deg C (Mean Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 195.10 deg C (exp database))
(MP not used for liquids)
VP: 0.109 mm Hg (Antoine Method)
: 14.6 Pa (Antoine Method)
VP: 0.0886 mm Hg (Modified Grain Method)
: 11.8 Pa (Modified Grain Method)
VP: 0.674 mm Hg (Mackay Method)
: 89.9 Pa (Mackay Method)
Selected VP: 0.099 mm Hg (Mean of Antoine & Grain methods)			VP cut off
: 13.2 Pa (Mean of Antoine & Grain methods)		ID	0.0001333 Pa
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 7 | -CH2-            |  24.22 | 169.54
Group | 1 | -OH (primary)    |  88.46 |  88.46
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 478.16
RESULT- corr | BOILING POINT in deg Kelvin | 473.83
| BOILING POINT in deg C      | 200.67
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 7 | -CH2-            |  11.27 |  78.89
Group | 1 | -OH (primary)    |  44.45 |  44.45
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 240.74
| MELTING POINT in deg C      | -32.42
-------------------------------------------------------
Experimental Database Structure Match: no data
SMILES : CCCCCCCCOP(O)(O)=O
CHEM  :
MOL FOR: C8 H19 O4 P1		MW (Training set)	MW (Validation)
MOL WT : 210.21	ID	16.04	943.17
------------------------ SUMMARY MPBPWIN v1.43 --------------------
			BP cut off (deg C)
Boiling Point: 361.50 deg C (Adapted Stein and Brown Method)		OD	226.85
Melting Point:  75.00 deg C (Adapted Joback Method)
Melting Point:  97.42 deg C (Gold and Ogle Method)
Mean Melt Pt :  86.21 deg C (Joback; Gold,Ogle Methods)			MP cut off
Selected MP:  86.21 deg C (Mean Value)		ID	350 deg C
Vapor Pressure Estimations (25 deg C):
(Using BP: 361.50 deg C (estimated))
(Using MP: 86.21 deg C (estimated))
VP: 9.29E-008 mm Hg (Antoine Method)
: 1.24E-005 Pa (Antoine Method)
VP: 2.94E-007 mm Hg (Modified Grain Method)
: 3.92E-005 Pa (Modified Grain Method)
VP: 3.49E-005 mm Hg (Mackay Method)
: 0.00465 Pa (Mackay Method)
Selected VP: 2.94E-007 mm Hg (Modified Grain Method)			VP cut off
: 3.92E-005 Pa (Modified Grain Method)		OD	0.0001333 Pa
Subcooled liquid VP: 1.14E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000151 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  21.98 |  21.98
Group | 7 | -CH2-            |  24.22 | 169.54
Group | 2 | -OH (alcohol)    | 106.27 | 212.54
Group | 1 | -O- (nonring)    |  25.16 |  25.16
Group | 1 | O=P<             | 107.23 | 107.23
*  |    | Equation Constant |         | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 734.63
RESULT- corr | BOILING POINT in deg Kelvin | 634.66
| BOILING POINT in deg C      | 361.50
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF  | VALUE
-------+-----+--------------------+----------+---------
Group | 1 | -CH3             |  -5.10 |  -5.10
Group | 7 | -CH2-            |  11.27 |  78.89
Group | 2 | -OH (alcohol)    |  44.45 |  88.90
Group | 1 | -O- (nonring)    |  22.23 |  22.23
Group | 1 | O=P<             |  50.00 |  50.00
*  |    | Equation Constant |         | 122.50
=============+====================+==========+=========
RESULT   | MELTING POINT in deg Kelvin | 357.42
Special-limit| MELTING POINT in deg Kelvin | 348.16
| MELTING POINT in deg C      |  75.00
-------------------------------------------------------

Conclusions:

Using the Modified Grain method of the MPBPWIN v1.43 program (EPI Suite v4.11), the estimated vapoure pressure for the individual constituents ranged from 4.93E-7 to 13.2 Pa, leading to a weighted average vapour pressure value of the test substance at 0.585 Pa and indicating low volatility.

Executive summary:

The vapour pressure (VP) value for the test substance, mono- and di- C8-10 PSE, were estimated using the Modified Grain method of the MPBPWIN v1.43 program , EPI Suite v4.11. Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the vapour pressure values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the vapour pressure estimation for the individual constituents. The estimated vapoure pressure for the individual constituents ranged from 4.93E-7 to 13.2 Pa, leading to a weighted average vapour pressure value of the test substance at 0.585 Pa (US EPA, 2018) and indicating low volatility (ECHA R.7c, 2017). The estimates for the major constituents are considered to be reliable with restrictions, as they do not completely fall within of the applicability domain.