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EC number: 210-276-6 | CAS number: 611-71-2
- 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
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Referenceopen allclose all
- Reference Type:
- other: EPIWIN calculation
- Title:
- Unnamed
- Year:
- 2 013
- Reference Type:
- other: Estimation software
- Title:
- Estimation Programs Interface Suite for Microsoft Windows, v4.11
- Author:
- US EPA
- Year:
- 2 012
- Bibliographic source:
- United States Environmental Protection Agency, Washington, DC, USA; November 2012
Materials and methods
- Principles of method if other than guideline:
- Estimation of log Kow using KOWWIN v1.68
- GLP compliance:
- no
- Type of method:
- other: estimation method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- L-2-hydroxy-2-phenylacetic acid
- EC Number:
- 210-276-6
- EC Name:
- L-2-hydroxy-2-phenylacetic acid
- Cas Number:
- 611-71-2
- Molecular formula:
- C8H8O3
- IUPAC Name:
- hydroxy(phenyl)acetic acid
- Reference substance name:
- O=C(O)C(O)c(cccc1)c1
- IUPAC Name:
- O=C(O)C(O)c(cccc1)c1
- Details on test material:
- Name of test material (as cited in study report): BENZENEACETIC ACID, .alpha.-HYDROXY-, (R)-
Constituent 1
Constituent 2
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 0.568
- Temp.:
- 25 °C
- Remarks on result:
- other: The substance is within the applicability domain of the model.
Any other information on results incl. tables
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
--------+-------+------------------------------------------------+------- ---+--------
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | -OH [hydroxy, aliphatic attach] |-1.4086 | -1.4086
Frag | 6 | -COOH [acid, aliphatic attach] |-0.6895 | -0.6895
Factor| 1 | HO-C-COOH (alcohol-acid carbon) | 0.3114 | 0.3114
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 0.5677
Applicant's summary and conclusion
- Executive summary:
QPRF: KOWWIN v1.68 (01 Nov. 2013)
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Octanol-water partition coefficient (log Kow)
Dependent variable
Octanol-water partition coefficient (log Kow)
3.2
Algorithm
(OECD Principle 2)Model or submodel name
KOWWIN
Model version
v. 1.68
Reference to QMRF
QMRF: Estimation of Octanol-Water Partition Coefficient using KOWWIN v1.68 (EPI Suite v4.11)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES
Descriptor values
- Chemical structure
- Fragments
- Correction factors
3.3
Applicability domain
(OECD principle 3)Domains:
1) Molecular weight
(range of test data set: 18.02 to 719.92 g/mol; On-Line KOWWIN User’s Guide, Ch. 6.2.3 Estimation Domain)Substance (not) within range (152.15 g/mol)
2) Fragments: Number of instances of the identified fragments does not exceed the maximum number as listed in Appendix D (On-Line KOWWIN User’s Guide)
fulfilled.
3) Fragments: Substance has a functional group(s) or other structural features not represented in the training set, and for which no fragment coefficient was developed (Appendix D, On-Line KOWWIN User’s Guide)
applicable.
4) Correction factors: Number of instances of the identified correction factor does not exceed the maximum number as listed in Appendix D (On-Line KOWWIN User’s Guide)
fulfilled.
3.4
The uncertainty of the prediction
(OECD principle 4)According to REACH Guidance Document R.7a, (Nov. 2012), solubility in water is difficult to model accurately. For this reason, as well as the fact that the experimental error on solubility measurements can be quite high (generally reckoned to be about 0.5 log unit), the prediction of aqueous solubility is not as accurate as is the prediction of octanol/water partitioning.
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)The water solubility of a substance depends on its affinity for water as well as its affinity for its own crystal structure. In general, substances with high melting points have poor solubility in any solvent.
References
- US EPA (2012). On-Line KOWWIN User’s Guide.
Assessment of estimation domain (molecular weight, fragments, correction factors):
Copy from 611 -71 -2_Epiwin.pdf
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.
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