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Phototransformation in air

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Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Results obtained for representative components of the substance, by calculations with a valid QSAR
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
The phototransformation in air of representative constituents of the substance was calculated using AOPWIN v.1.92
GLP compliance:
not specified
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material:
No test surrogate
Estimation method (if used):
The phototransformation rates and half-lives were calculated using AOPWIN v1.92
Light source:
other: calculated data
Details on light source:
Calculated data
Details on test conditions:
Theoretical conditions applied to calculations:
- 25°C
- 12 hrs day
- 1.5 x 10^6 OH/cm3
Reference substance:
no
Preliminary study:
No preliminary study
Test performance:
Not applicable
DT50:
>= 0.254 - <= 0.85 d
Test condition:
Range calculated for the selected constituents
DT50:
>= 3.047 - <= 10.195 h
Test condition:
Range calculated for the selected constituents
Transformation products:
not specified
Results with reference substance:
Not applicable

  Table 1. AOPWIN results for n-Paraffins32

(25°C - 12 hrs day - 1.5 x 106OH/cm3)

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

13

n-Tridecane

CCCCCCCCCCCCC

C13H28

15.3496

0.697

8.362

14

n-Tetradecane

CCCCCCCCCCCCCC

C14H30

16.7627

0.638

7.657

15

n-Pentadecane

CCCCCCCCCCCCCCC

C15H32

18.1757

0.588

7.062

16

n-Hexadecane

CCCCCCCCCCCCCCCC

C16H34

19.5888

0.546

6.552

17

n-Heptadecane

CCCCCCCCCCCCCCCCC

C17H36

21.0018

0.509

6.111

18

n-Octadecane

CCCCCCCCCCCCCCCCCC

C18H38

22.4149

0.477

5.726

19

n-Nonadecane

CCCCCCCCCCCCCCCCCCC

C19H40

23.8279

0.449

5.387

20

n-Eicosane

CCCCCCCCCCCCCCCCCCCC

C20H42

25.2410

0.424

5.085

 

 

Table 2. AOPWIN results for Isoparaffins

(25°C - 12 hrs day - 1.5 x 106OH/cm3)

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

13

2,6-Dimethylundecane

CC(C)CCCC(C)CCCCC

C13H28

15.6175

0.685

8.218

14

2,3,4,5-Tetramethyldecane

CC(C)C(C)C(C)C(C)CCCCC

C14H30

17.5829

0.608

7.300

15

2,4,6,8-Tetramethylundecane

CC(C)CC(C)CC(C)CC(C)CCC

C15H32

18.9960

0.563

6.757

16

2,4,6,8,10-Pentamethylundecane

CC(C)CC(C)CC(C)CC(C)CC(C)C

C16H34

20.4006

0.524

6.292

17

2,6,10-Trimethyltetradecane

CCCCC(C)CCCC(C)CCCC(C)C

C17H36

21.5459

0.496

5.957

18

2,6,10-Trimethylpentadecane

CC(CCCC(CCCC(CCCCC)C)C)C

C18H38

22.9589

0.466

5.591

19

Pristane

C(CCCC(CCCC(CCCC(C)C)C)C)(C)C

C19H40

24.3636

0.439

5.268

20

Phytane

CCC(C)CCCC(C)CCCC(C)CCCC(C)C

C20H42

26.0612

0.410

4.925

 

 

Table 3. AOPWIN results for n-Cyclohexanes

(25°C - 12 hrs day - 1.5 x 106OH/cm3)

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

13

1-Methylhexylcyclohexane

C1CCCCC1C(C)CCCCC

C13H26

19.3329

0.553

6.639

14

1,2,3,4-Tetraethylcyclohexane

CCC1C(CC)C(CC)C(CC)CC1

C14H28

28.5308

0.475

5.697

15

2,4-Dimethylheptylcyclohexane

C1CCCCC1CC(C)CC(C)CCC

C15H30

22.4352

0.477

5.721

16

2,4-Dimethyloctylcyclohexane

C1CCCCC1CC(C)CC(C)CCCC

C16H32

23.8482

0.449

5.382

17

2,4-Dimethylnonylcyclohexane

C1CCCCC1CC(C)CC(C)CCCCC

C17H34

25.2613

0.433

5.081

18

n-Dodecylcyclohexane

C(CCCC1)(C1)CCCCCCCCCCCC

C18H36

26.1219

0.409

4.914

19

n-Tridecylcyclohexane

C(CCCC1)(C1)CCCCCCCCCCCCC

C19H38

27.5350

0.388

4.661

20

n-Tetramethylcyclohexane

C(CCCC1)(C1)CCCCCCCCCCCCCC

C20H40

28.9480

0.369

4.434

 

 

Table 4. AOPWIN results for “Other naphthenics”

(25°C - 12 hrs day - 1.5 x 106OH/cm3)

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

13

iso-Octylcyclopentane

CC(C)CCCCCC1CCCC1

C13H26

15.7139

0.681

8.168

14

Iso-Nonylcyclopentane

CC(C)CCCCCCC1CCCC1

C14H28

17.1269

0.625

7.494

15

Iso-Decylcyclopentane

CC(C)CCCCCCCC1CCCC1

C15H30

18.5400

0.577

6.923

16

Iso-Decylcyclohexane

C(CCCC1)(C1)CCCCCCCC(C)C

C16H32

23.2874

0.459

5.512

17

1-Cyclohexyl-4,8-dimethylnonane

C1CCCCC1CCCC(C)CCCC(C)C

C17H34

24.9767

0.428

5.139

18

1,5-Dimethyl-1-(3,7-dimethyloctyl)cyclohexane

C1C(C)CCC(C)C1CCC(C)CCCC(C)C

C18H36

26.9421

0.397

4.764

19

1,5-Dimethyl-1-(3,7-dimethylnonyl)cyclohexane

C1C(C)CCC(C)C1CCC(C)CCCC(C)CC

C19H38

28.6398

0.373

4.482

20

1,5-Dimethyl-1-(3,7-dimethyldecyl)cyclohexane

C1C(C)CCC(C)C1CCC(C)CCCC(C)CCC

C20H40

30.0528

0.356

4.271

 

 

Table 5. AOPWIN results for Di-Naphthenics

(25°C - 12 hrs day - 1.5 x 106OH/cm3)

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

13

2,3,4-Trimethyldecalin

C1CCC2C(C)C(C)C(C)CC2C1

C13H24

23.5923

0.453

5.440

14

Isobutyldecalin

C1CCC2CCC(CC(C)C)CC2C1

C14H26

24.8554

0.430

5.164

15

2,3,4,5,6-Pentamethyldecalin

C1C(C)C(C)C2C(C)C(C)C(C)CC2C1

C15H28

26.9708

0.397

4.759

16

2,3,4,5,6,7-Hexamethyldecalin

CC1C(C)C(C)C2C(C)C(C)C(C)CC2C1

C16H30

28.6601

0.373

4.478

17

2,3,4,5,6,7,8-Heptamethyldecalin

CC1C(C)C(C)C2C(C)C(C)C(C)CC2C1C

C17H32

30.3494

0.352

4.229

18

Octamethyldecalin

CC1C(C)C(C)C2C(C)C(C)C(C)C(C)C2C1C

C18H34

32.0386

0.334

4.006

19

2,4-Dimethylheptyl-2-decalin

C1CCC2CCC(CC(C)CC(C)CCC)CC2C1

C19H36

32.4814

0.329

3.952

20

2,4-Dimethyloctyl-2-decalin

C1CCC2CCC(CC(C)CC(C)CCCC)CC2C1

C20H38

33.8945

0.316

3.787

 

 

 

Table 6. AOPWIN results for Polynaphthenics

(25°C - 12 hrs day - 1.5 x 106OH/cm3)

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

13

1,3,5-Trimethyladamantane

C(C(CC1(C2)C)CC23C)C(C1)(C3)C

C13H22

12.5902

0.850

10.195

14

Hydrophenanthrene

C1CCC2CCC3CCCCC3C2C1

C14H24

28.5708

0.374

4.492

15

1-Methyldiadamantane

C(C(C(CC1C2)C3C24C)C(C1)C45)C(C3)C5

C15H22

33.9161

0.315

3.784

16

Ethyl- hydro-phenanthrene

C1CCC2CCC3CC(CC)CCC3C2C1

C16H28

32.0840

0.333

4.001

17

Iso-propyl-hydro-phenanthrene

C1CCC2CCC3CC(C(C)C)CCC3C2C1

C17H30

33.4886

0.319

3.833

18

Iso-butyl-hydro-phenanthrene

C1CCC2CCC3CC(CC(C)C)CCC3C2C1

C18H32

34.9017

0.306

3.678

19

5α-Androstane

C(CC1)C(CCC2C(CCC3)(C4C3)C)(C1C2CC4)C

C19H32

27.4927

0.389

4.669

20

Ethyl-hydrochrysene

C1CCC2CCC3C4CCC(CC)CC4CCC3C2C1

C20H34

42.1302

0.254

3.047

Validity criteria fulfilled:
not applicable
Conclusions:
The half-lives of selected constituents of Hydrocarbons, C14-C20, aliphatics, ≤2% aromatics were in the range 0.254-0.850 d. These values are largely below the trigger limit (2 days). Therefore, Hydrocarbons, C14-C20, aliphatics, ≤2% aromatics are not persistent.
Executive summary:

Hydrocarbons, C14 -C20, aliphatics, 2% aromatics are UVCBs. Therefore, the phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation of selected hydrocarbons likely to be constituents of Hydrocarbons, C14 -C20, aliphatics, 2% aromatics. The single representative hydrocarbons were selected among allt he classes and the whole carbon range of the category.

The phototransformation rate is in the range 12.59 -42.13 x 10-12 cm3/molecule/sec. The calculated half-lives are in the range 0.254 -0.850 d (3.047 -10.195 hrs). These values are largely below the trigger limit (2 days). Therefore, Hydrocarbons, C14-C20, aliphatics, 2% aromatics are not persistent.

Endpoint:
phototransformation in air
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Results by calculations with a valid QSAR
Justification for type of information:
This endpoint is fulfilled using quantitative structure property relationships for representative hydrocarbon structures. The BCFBAF 3.01 model is a well characterised and generally accepted bioaccumulation prediction model, used by the USEPA, the OECD and recommended by ECHA. The SMILES input data for the BCFBAF 3.01 model is obtained from the PETRORISK Product Library (see OECD QSAR Toolbox report in 'Attached full study report' and PETRORISK report attached in IUCLID section 13).
Guideline:
other: Reach guidance on QSAR - R.6
Deviations:
no
Principles of method if other than guideline:
The phototransformation in air of the substance was calculated using AOPWIN v.1.92
GLP compliance:
not specified
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material:
No test surrogate
Estimation method (if used):
The phototransformation rates and half-lives were calculated using AOPWIN v1.92
Light source:
other: calculated data
Details on light source:
Calculated data
Details on test conditions:
Theoretical conditions applied to calculations:
- 25°C
- 12 hrs day
- 1.5 x 10^6 OH/cm3
Reference substance:
no
Preliminary study:
No preliminary study
Test performance:
Not applicable
DT50:
0.424 d
Test condition:
Calculated values
DT50:
5.085 h
Test condition:
Calculated values
Transformation products:
not specified
Results with reference substance:
Not applicable

  Table 1. AOPWIN results for Icosane

C nr.

Name

Smiles

Formula

Overall OH rate constant

(10-12cm3/molecule sec)

Half-life

Days

Hours

20

Icosane

CCCCCCCCCCCCCCCCC

C20H42

25.2410

0.424

5.085

 

Validity criteria fulfilled:
not applicable
Conclusions:
The half-life of icosane is 0.424 d. This value is largely below the trigger limit (2 days). Therefore, icosane is not persistent.
Executive summary:

The phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation.

The phototransformation rate is 25.24 x 10-12 cm3/molecule/sec.The calculated half-life is 0.424 d (5.085 hrs). This value is largely below the trigger limit (2 days). Therefore, icosane is not persistent.

Description of key information

The phototransformation rate for is in the range 12.59 - 42.13 x 10-12 cm3/molecule/sec.The calculated half-lives are in the range 0.254 - 0.850 d (3.047 -10.195 hrs).

Icosane half-life in air is 0.424 days. Therefore icosane is to be considered as not persistent in the atmospheric compartment (DT50 less than 2 days).

Key value for chemical safety assessment

Additional information

Hydrocarbons, C14 -C20, aliphatics, ≤2% aromatics are UVCBs. Therefore, the phototransformation in air was estimated from the AOPWIN v1.92 calculations of phototransformation of selected hydrocarbons likely to be constituents of Hydrocarbons, C14 -C20, aliphatics, ≤2% aromatics. The single representative hydrocarbons were selected among allt he classes and the whole carbon range of the group.

 

The phototransformation rate is in the range 12.59 - 42.13 x 10-12 cm3/molecule/sec. The calculated half-lives are in the range 0.254 - 0.850 d (3.047 -10.195 hrs). These values are largely below the trigger limit (2 days). Therefore, Hydrocarbons, C14-C20, aliphatics, ≤2% aromatics are not persistent.

 

The phototransformation rate for icosane is 25.24 x 10-12 cm3/molecule/sec.The calculated half-life is 0.424 d (5.085 hrs). This value is largely below the trigger limit (2 days). Therefore, icosane is not persistent.