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EC number: 204-582-9 | CAS number: 122-91-8
- 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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Refer below principle
- Principles of method if other than guideline:
- The data is predicted using the OECD QSAR toolbox version 3.3 with logKow as the primary descriptor.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- - Name of test material: (4-methoxyphenyl)methyl formate
- Molecular formula: C9H10O3
- Molecular weight: 166.175 g/mol
- Smiles notation: c1(ccc(OC)cc1)COC=O
- InChl: 1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
- Substance type: Organic
- Physical state: Liquid - Analytical monitoring:
- not specified
- Vehicle:
- not specified
- Test organisms (species):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Test temperature:
- 21 deg.C
- pH:
- 8.1
- Reference substance (positive control):
- not specified
- Key result
- Duration:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 366.35 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- Validity criteria fulfilled:
- not specified
- Conclusions:
- Using OECD QSAR toolbox version 3.3 the median Effective concentration (EC50) value for test chemical (4-methoxyphenyl)methyl formate on Pseudokirchneriella subcapitata in a 72 hour study was estimated to be 366.35 mg/L on the basis of effects on growth rate.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance (4-methoxyphenyl)methyl formate. EC50 value was estimated to be 366.35 mg/l for Pseudokirchneriella subcapitata for 72 h duration. This effect value indicating that the substance substance (4-methoxyphenyl)methyl formate (CAS no. 122-91-8) does not pose a significant hazard to algae and thus consider to be not classifies as per the CLP classification criteria.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and "i" )
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and "p" )
and "q" )
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Aromatic
compound AND Carboxylic acid derivative AND Carboxylic acid ester AND
Ether by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkylarylether OR Aromatic
compound OR Carboxylic acid derivative OR Carboxylic acid ester OR Ether
by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] OR
Aliphatic Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Aromatic Carbon
[C] OR Ester, aromatic attach [-C(=O)O] OR Miscellaneous sulfide (=S) or
oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic
attach [-O-] OR Oxygen, two olefinic attach [-O-] by Organic functional
groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Aryl OR Carboxylic acid ester OR
Ether by Organic Functional groups ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as SN1 OR SN1 >> Alkylation after
metabolically formed carbenium ion species OR SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN2 OR SN2 >> Alkylation, direct acting
epoxides and related OR SN2 >> Alkylation, direct acting epoxides and
related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct acting
epoxides and related after P450-mediated metabolic activation OR SN2 >>
Alkylation, direct acting epoxides and related after P450-mediated
metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives by
DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding by OASIS v1.3
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Michael Addition OR Michael
Addition >> Polarised Alkenes OR Michael Addition >> Polarised Alkenes
>> Polarised Alkene - alkenyl pyridines, pyrazines, pyrimidines or
triazines by Protein binding by OASIS v1.3
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Halogens OR
Metalloids OR Rare Earth OR Transition Metals by Groups of elements
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as Group 14 - Carbon C AND Group 16
- Oxygen O by Chemical elements
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Group 15 - Nitrogen N by
Chemical elements
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Aryl AND Carboxylic acid ester
AND Ether AND Overlapping groups by Organic Functional groups (nested)
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Alkoxy OR Alkyl arenes OR Allyl
OR Cycloalkene OR Fused carbocyclic aromatic OR Isopropyl OR Naphtalene
OR No functional group found by Organic Functional groups (nested)
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Aliphatic Carbon [CH] AND
Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon
[C] AND Ester, aromatic attach [-C(=O)O] AND Miscellaneous sulfide (=S)
or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic
attach [-O-] AND Oxygen, two olefinic attach [-O-] by Organic functional
groups (US EPA) ONLY
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Alkylarylether AND Aromatic
compound AND Carboxylic acid derivative AND Carboxylic acid ester AND
Ether by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.484
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 3.35
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance (4-methoxyphenyl)methyl formate. EC50 value was estimated to be 366.35 mg/l for Pseudokirchneriella subcapitata for 72 h duration. This effect value indicating that the substance substance (4-methoxyphenyl)methyl formate (CAS no. 122-91-8) does not pose a significant hazard to algae and thus consider to be not classifies as per the CLP classification criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 366.35 mg/L
Additional information
Four studies including predicted data from validated tool and experimental data from secondary data source for toxicity to aquatic algae endpoint of test chemical (4-methoxyphenyl)methyl formate (Cas no. 122-91-8) with relevant read across which is close to target using log Kow as primary descriptor were summarised as follows:
First data from prediction using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the six closest read across substances, which indicate the short term toxicity on aquatic algae and cyanobacteria was predicted for target substance chemical (4-methoxyphenyl) methyl formate (Cas no. 122-91-8) . The EC50 value was estimated to be 366.35 mg/l for Pseudokirchneriella subcapitata for 72 h duration.
Similarly prediction by EPI suite, ECOSAR version 1.1, on the basis of similarity of structure to chemicals for which the aquatic toxicity has been previously measured by structure-activity relationships (SARs) program suggest the EC50 value for toxicity on green algae was predicted. On the basis of EPI suite, ECOSAR version 1.1, the EC50 value for toxicity to green algae was predicted to be 106.737 mg/l for (4-methoxyphenyl) methyl formate in 96 hrs.
And read across 1,2-Dimethoxyethane (Cas no. 110-71-4) suggest Acute Toxicity To Aquatic algae (Selenastrum capricornutum) was performed according to OECD Guideline 201. In experiment Stock Solutions Prepared Approximately 1.0182 g of the chemical was brought to volume in a 100 ml volumetric flask with deionized water to prepare a stock concentration of 10,200 mg/L. The following amounts of stock (1.9, 3.75, 7.5, 15 and 30 ml) were used to make the test concentrations by mixing with 298.1, 296, 292.5, 285, and 270 ml of freshwater algal media individually.Analytical analysis performed by GC. Cell Counts Algal growth was measured by direct cell count using a 0.1mm deep hemacytometer under a compound microscope. Algal counts were conducted on day one and approximately every 24 hours thereafter. Morphological observations were also conducted on the test treatment using a compound microscope to detect abnormal cell morphology and coloration as compared to the control replicates. And EC50 values and their 95 percent confidence limits were estimated by a computer program (U.S. EPA, 1994) for calculating EC values by Probit analysis. Statistical differences were determined at a probability level of 0.05. Based on the experimental result the effect concentration (EC50) and No observed effect concentration (NOEC) of substance 1,2-Dimethoxyethane on test species Selenastrum capricornutum was observed to be >877 mg/l and 877 mg/l respectively on the basis of Growth Rate effect for 72 hrs exposure period. (Robust summary posted to the HPV Challenge Program sep. 27, 2000.)
From same data source i.e Robust summary posted to the HPV Challenge Program, 2002 for another read across chemical 1-methoxy-2-(2-methoxyethoxy)ethane (Cas no. 111-96-6) According to OECD Guideline 201 the effect concentation (EC10) of substance 1-methoxy-2-(2-methoxyethoxy)ethane on test species Scenedesmus subspicatus was observed to be >1000 mg/l on the basis of Growth Rate effect for 72 hrs exposure period.
Thus based on the effects from all studies give the conclusion that test substance (4-methoxyphenyl) methyl formate (Cas no. 122-91-8) with effect concentrations in the range 106.737 to >1000 mg/l was likely to be non toxic to aquatic algae as it not meet the classification criteria of aquatic toxicity as per the CLP regulation.
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