Registration Dossier
Registration Dossier
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EC number: 453-460-3 | CAS number: -
Phototransformation in air
Administrative data
Link to relevant study record(s)
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 06 May 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Validated calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Estimation of rate constant for the atmospheric, gas-phase, reaction between photochemically produced hydroxyl radicals.
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 x 10E06 OH/cm3
- Degradation rate constant: 57.2842 x 10E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AopWin v1.92 - Key result
- DT50:
- 2.241 h
- Test condition:
- Based on 12 hour day
- Conclusions:
- The degradation rate constant was calculated to be 57.2842 x 10E-12 cm3/molecule-sec and the hydroxyl radical reaction half-life was estimated as 2.241 hours based on 12 hours of daylight.
- Executive summary:
- EPISUITE (AopWin v1.92) was used to calculate the hydroxyl radical reaction half-life for the substance. The degradation rate constant was 57.2842 x 10E-12 cm3/molecule-sec and half-life was estimated to be 2.241 hours based on a 12-hour day.
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation
- Principles of method if other than guideline:
- AOPWIN v1.92
- GLP compliance:
- no
- Specific details on test material used for the study:
- Details on properties of test surrogate or analogue material (migrated information):
The justification for read-across is presented in Section 13 Assessment reports- Read-across justification. - Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 0.5E+06 OH/ cm³
- Degradation rate constant: 28.8037 E-12 cm3/molecule-sec for C30 H56 O6; 37.2820 E-12 cm3/molecule-sec for C36 H68 O6
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOP v1.92 - DT50:
- 0.557 d
- Test condition:
- based on 24-hours day, C30 H56 O6
- DT50:
- 0.43 d
- Test condition:
- based on 24-hours day, C36 H68 O6
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically acceptable calculation
- Principles of method if other than guideline:
- AOPWIN v1.92
- GLP compliance:
- no
- Estimation method (if used):
- PHOTOCHEMICAL REACTION WITH OH RADICALS
- Concentration of OH radicals: 1.5 E06 OH/ cm³
- Degradation rate constant: 22.9504E-12 cm3/molecule-sec
- Temperature for which rate constant was calculated: 25 °C
- Computer programme: AOP v1.92 - DT50:
- 0.466 d
- Test condition:
- based on 24 hours a day
- DT50:
- 5.593 h
- Test condition:
- based on 24 hours a day
- Endpoint:
- phototransformation in air
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- DT50:
- 0.557 d
- Test condition:
- based on 24-hours day, C30 H56 O6
- DT50:
- 0.43 d
- Test condition:
- based on 24-hours day, C36 H68 O6
- Endpoint:
- phototransformation in air
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- Migrated phrase: estimated by calculation
- Adequacy of study:
- key study
- Justification for type of information:
- To register EC453-460-3 under REACH program, a read-across approach for fulfillment of the endpoints has been adopted. EC453-460-3 is an aliphatic ester and fits the description of polyol esters category in HPV program (High Production Volume, US-EPA). The distinguishing feature of polyol esters category is that the fatty acids were linked to one or more of the multiple hydroxyl groups present in the polyol (alcohol portion of ester). The focus of this correspondence is to support read across to EC613-848-7 (target) which provided key studies to determine hazard profile of EC453-460-3 (target), published information on other structurally analogous polyol esters were served as supporting evidence.
- Reason / purpose for cross-reference:
- read-across source
- DT50:
- 0.466 d
- Test condition:
- based on 24 hours a day
- DT50:
- 5.593 h
- Test condition:
- based on 24 hours a day
Referenceopen allclose all
In order to covering the range of chain length of the test substance, the calculation was realised with smiles-codes for the shortest and longest chain length.
AOP Program (v1.92) Results:
===========================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC
CHEM :
MOL FOR: C30 H56 O6
MOL WT : 512.78
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 28.8037 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 28.8037 E-12 cm3/molecule-sec
HALF-LIFE = 0.557 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 13.368 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
AOP Program (v1.92) Results:
===========================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
CHEM :
MOL FOR: C36 H68 O6
MOL WT : 596.94
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 37.2820 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 37.2820 E-12 cm3/molecule-sec
HALF-LIFE = 0.430 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 10.328 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
AOP Program (v1.92) Results:
===========================
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C
C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1
-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 22.9504 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 22.9504 E-12 cm3/molecule-sec
HALF-LIFE = 0.466 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 5.593 Hrs
In order to covering the range of chain length of the test substance, the calculation was realised with smiles-codes for the shortest and longest chain length.
AOP Program (v1.92) Results:
===========================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC)CCCCCCC
CHEM :
MOL FOR: C30 H56 O6
MOL WT : 512.78
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 28.8037 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 28.8037 E-12 cm3/molecule-sec
HALF-LIFE = 0.557 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 13.368 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
AOP Program (v1.92) Results:
===========================
SMILES : O=C(OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)CCCCCCCCC
CHEM :
MOL FOR: C36 H68 O6
MOL WT : 596.94
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 37.2820 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 37.2820 E-12 cm3/molecule-sec
HALF-LIFE = 0.430 Days (24-hr day; 0.5E6 OH/cm3)
HALF-LIFE = 10.328 Hrs
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
****** NO OZONE REACTION ESTIMATION ******
(ONLY Olefins and Acetylenes are Estimated)
Experimental Database: NO Structure Matches
AOP Program (v1.92) Results:
===========================
SMILES : C(CC)(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)CC(C)(C)(C))(COC(=O)CC(C)C
C(C)(C)(C))
CHEM : Hexanoic acid, 3,5,5-trimethyl-, 1,1'-[2-ethyl-2-[[(3,5,5-trimethyl-1
-oxohexyl)oxy]methyl]-1,3-propanediyl] ester
MOL FOR: C33 H62 O6
MOL WT : 554.86
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 22.9504 E-12 cm3/molecule-sec
Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec
Addition to Aromatic Rings = 0.0000 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 22.9504 E-12 cm3/molecule-sec
HALF-LIFE = 0.466 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 5.593 Hrs
Description of key information
The degradation rate constant was calculated to be 57.2842 x 10E-12 cm3/molecule-sec and the hydroxyl radical reaction half-life was estimated as 2.241 hours based on 12 hours of daylight (EPISUITE AOPWIN v1.92).
Key value for chemical safety assessment
- Half-life in air:
- 2.241 h
- Degradation rate constant with OH radicals:
- 57.284 cm³ molecule-1 s-1
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
