Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 203-704-8 | CAS number: 109-78-4
Phototransformation in air
Administrative data
- Endpoint:
- phototransformation in air
- Type of information:
- (Q)SAR
- Adequacy of study:
- other information
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- publication
- Title:
- A QSAR for the hydroxyl radical reaction rate constant: validation, domain of application, and prediction.
- Author:
- Öberg T
- Year:
- 2 005
- Bibliographic source:
- Atmospheric Environment, 39(12): 2189-2200
Materials and methods
Test material
- Reference substance name:
- 3-hydroxypropiononitrile
- EC Number:
- 203-704-8
- EC Name:
- 3-hydroxypropiononitrile
- Cas Number:
- 109-78-4
- Molecular formula:
- C3H5NO
- IUPAC Name:
- 3-hydroxypropanenitrile
Constituent 1
Results and discussion
Any other information on results incl. tables
In this study a QSAR model was developed for the hydroxyl radical reaction rate constant using a projection-based regression technique, partial least square regression (PLSR). The PLSR model was susequently validated with an external test set. The
main factors of variation could be attributed to two reaction pathways, hydrogen atom abstraction and addition to double
bonds or aromatic systems. The predicted hydroxyl reaction rate for Ethylene cyanohydrin was k(OH):4.5E-13 cm³/molecule*s, with a atmospheric half-life of 18 days.
Applicant's summary and conclusion
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.
