Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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.
Diss Factsheets
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: 200-554-5 | CAS number: 63-05-8
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
![](https://echa.europa.eu/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
Henry's Law constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- Henry's law constant
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- estimated by calculation
- Adequacy of study:
- key study
- Study period:
- 26 Mar 2013
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- QSAR estimation
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.1: HENRYWIN (v3.20). The bond contribution method is used to calculate the volatility of the substance from the aqueous phase.
The Estimation Program Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics, and Syracuse Research Corporation (SRC). © 2000 - 2011 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in January 2011). - GLP compliance:
- no
- H:
- 0.004 Pa m³/mol
- Temp.:
- 25 °C
- Remarks on result:
- other: Bond estimation method
- Conclusions:
- The QSAR determination of the Henry's Law Constant revealed a value of 0.00373 Pa*m³/mol at 25°C for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.
- Executive summary:
The Henry's Law Constant (HLC) for Androst-4-ene-3,17-dione was predicted using the QSAR calculation of the Estimation Program Interface (EPI) Suite v 4.1. The HLC was estimated to be 0.00373 Pa*m³/mol. The result relates to the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.
Reference
Validity of the model:
1. Defined Endpoint:Henry's Law Constant
2. Unambinguous algorithm:For Androstendione the following descriptors were applied:
bond estimation method
class | bond contribution description | value |
Hydrogen | 25 Hydrogen to Carbon (aliphatic) Bonds | -2.9919 |
Hydrogen | 1 Hydrogen to Carbon (olefinic) Bonds | -0.1005 |
Fragment | 15 C-C* | 1.7446 |
Fragment | 2 C-Cd | 0.1269 |
Fragment | 3 C-CO* | 5.1172 |
Fragment | 1 Cd-CO | 1.9260 |
Fragment | 1 Cd=Cd | 0.0000 |
*the maximum number of instances of this bond occurring in any single compound of the training set is exceeded
group estimation method:
For some fragments of the substance needed for the group estimation method there are no descriptor values available. As a consequence the descriptors are incomplete for the substance and this method cannot be used for the calculation of the HLC.
3. Applicability domain:With a molecular weight of 286.42 g/mole the substance is within the range of the training set (26.04 - 451.47 g/mole). Regarding the structure, the fragment descriptors used by the program for the estimation are complete. But as indicated in the table above some bonds occur more often in the structure of the substance than found in any single substance of the training set.
4a. Statistical characteristics (bond method):
number in dataset: 442
correlation coeff. (r²): 0.977
standard deviation: 0.4
average deviation: 0.249 [all statistical data related to the LWAPC value]
4b. Statistical characteristics (group method):
number in dataset: 318
correlation coeff. (r²): 0.956
standard deviation: 0.397
average deviation: 0.223 [all statistical data related to the LWAPC value]
5. Mechanistic interpretation:
The Henry's law constant is an important factor in determining the environmental fate of chemicals. Indeed, this constant is a fundamental input for fugacity models that estimate the multimedia partitioning of chemicals. This model is based on the calculation of respective descriptor values, with the help of experimentally derived HLC's for defined groups that comprise a compound. For modelling each compound is then split into its subgroups and the respective values are summed up to yield the HLC.
Adequacy of prediction:
The result for Androstendione falls within the applicability domain described above and the estimation rules applied for the substance appear appropriate. But an individual uncertainty for the investigated substance is available as some bonds occur more often in the structure of the substance than found in any single substance of the training set. But as the substance has a very low vapour pressure (9.8*10-7Pa at 20°C) non-volatility of the substance from water is expected. Therefore the present calculated value can be used as a worst case regarding volatility of the substance from water.
Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The QSAR determination of the Henry's Law Constant revealed a value of 0.00373 Pa*m³/mol at 25°C for the unaffected molecule of the substance as any decomposition (e.g. hydrolysis) of the substance is not taken into account by the program.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0.004
- at the temperature of:
- 25 °C
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.
![ECHA](/o/diss-blank-theme/images/factsheets/A-REACH/factsheet/echa_logo.png)