Registration Dossier
Registration Dossier
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EC number: 201-143-3 | CAS number: 78-79-5
Biodegradation in water and sediment: simulation tests
Administrative data
- Endpoint:
- biodegradation in water: simulation testing on ultimate degradation in surface water
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- Episuite and the Biowin/BioHCWin models are well documented and commonly used QSARs for predicting the biodegradation potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
Data source
Referenceopen allclose all
- Reference Type:
- publication
- Title:
- A New Biodegradation Prediction Model Specific to Petroleum Hydrocarbons
- Author:
- Howard PH, Meylan WM, Aronson D, Stiteler WM, Tunkel J, Comber M, Parkerton F
- Year:
- 2 005
- Bibliographic source:
- Environmental Toxicology and Chemistry. 24 (8): 1847-1860
- Reference Type:
- publication
- Title:
- Group contribution method for predicting probability and rate of aerobic biodegradation
- Author:
- Boethling RS, Howard PH, Meylan W, Stiteler W, Beaumann J, Tirado N
- Year:
- 1 994
- Bibliographic source:
- Environmental Science and Technology. 28: 459-65
- Reference Type:
- publication
- Title:
- Predicting Ready Biodegradability in the Japanese Ministry of International Trade and Industry Test
- Author:
- Tunkel J, Howard PH, Boethling RS, Stiteler W, Loonen H
- Year:
- 2 000
- Bibliographic source:
- Environmental Toxicology and Chemistry. 19: 2478-2485
- Reference Type:
- other: Computer QSAR model
- Title:
- Episuite V 4.11
- Author:
- US EPA
- Year:
- 2 017
- Bibliographic source:
- EPA
- Report date:
- 2012
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: ECHA Information Requirements R.6
- Principles of method if other than guideline:
- Episuite and the Biowin/BioHCWin models are well documented and commonly used QSARs for predicting the biodegradation potential of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requirement Guidelines.
BioHCwin v1.01 in EPISuite 4.1 (2013). The BioHCwin program was developed specifically for the biodegradation half-life prediction of petroleum hydrocarbons. Primary biodegradation half-lives for individual petroleum hydrocarbons are estimated using multiple linear regression against distinct molecular fragments, using a similar approach to several other biodegradation models such as those within the Biodegradation Probability Program (Biowin).
Test material
- Reference substance name:
- Isoprene
- EC Number:
- 201-143-3
- EC Name:
- Isoprene
- Cas Number:
- 78-79-5
- Molecular formula:
- C5H8
- IUPAC Name:
- 2-methylbuta-1,3-diene
- Test material form:
- gas
Constituent 1
Results and discussion
Half-life of parent compound / 50% disappearance time (DT50)
- Compartment:
- water
- DT50:
- 2.289 d
- Type:
- not specified
- Remarks on result:
- other: BioHCWin prediction
- Transformation products:
- not measured
- Details on results:
- For the purpose of the PBT assessment, the screening assessment was conducted using predicted biodegradability obtained by using EPI Suite v4.11.
Applicant's summary and conclusion
- Conclusions:
- The results of the BioHCwin for propene indicate a half-life of 2.289 days.
- Executive summary:
The use of a QSAR to predict the biodegradability of the substance is an appropriate technique as these substances clearly fall within the applicability domain of the model, with all substructures included in the model. The results indicate that the substance has a half life of 2.289 days.
The use of QSAR estimates to predict the biodegradability of hydrocarbons because they are included in the training sets of the BIOWIN and BioHC models.The databases were created using experimental biodegradation data for compounds found in crude oil and its products, with biodegradation references obtained for each of these compounds, mainly from the BIOLOG and DATALOG files of EFDB, TOXLINE and American Chemical Society Chemical Abstracts as well as literature searches. For the BioHC model, a single recommended biodegradation half-life was chosen for use in the regression analysis from the primary biodegradation data that were compiled for each hydrocarbon structure.
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