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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 202-816-4 | CAS number: 100-07-2
- 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
Endpoint summary
Administrative data
Key value for chemical safety assessment
Genetic toxicity in vitro
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, gene mutation was predicted for 4-methoxybenzoyl chloride (100-07-2). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 4-methoxybenzoyl chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Link to relevant study records
- Endpoint:
- in vitro gene mutation study in bacteria
- 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:
- Data is from OECD QSAR Toolbox version 3.3 and the supporting QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: As mention below
- Principles of method if other than guideline:
- Prediction is done using OECD QSAR Toolbox version 3.3, 2018.
- GLP compliance:
- not specified
- Type of assay:
- bacterial reverse mutation assay
- Specific details on test material used for the study:
- - IUPAC Name: 4-Methoxybenzoyl Chloride
- InChI:1S/C8H7ClO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
- SMILES:COc1ccc(C(=O)Cl)cc1
- Mol. formula: C8H7ClO2
- Molecular Weight: 170.5943 g/mole - Target gene:
- Histidine
- Species / strain / cell type:
- S. typhimurium TA 1535, TA 1537, TA 98, TA 100 and TA 102
- Details on mammalian cell type (if applicable):
- Not applicable
- Additional strain / cell type characteristics:
- not specified
- Cytokinesis block (if used):
- not specified
- Metabolic activation:
- with
- Metabolic activation system:
- S9 metabolic activation
- Test concentrations with justification for top dose:
- not specified
- Vehicle / solvent:
- not specified
- Untreated negative controls:
- not specified
- Negative solvent / vehicle controls:
- not specified
- True negative controls:
- not specified
- Positive controls:
- not specified
- Details on test system and experimental conditions:
- not specified
- Rationale for test conditions:
- not specified
- Evaluation criteria:
- Prediction was done considering a dose dependent increase in the number of revertants/plate.
- Statistics:
- not specified
- Species / strain:
- S. typhimurium, other: A 1535, TA 1537, TA 98, TA 100 and TA 102
- Metabolic activation:
- with
- Genotoxicity:
- negative
- Cytotoxicity / choice of top concentrations:
- not specified
- Vehicle controls validity:
- not specified
- Untreated negative controls validity:
- not specified
- Positive controls validity:
- not specified
- Remarks on result:
- other: No mutagenic effect were observed
- Conclusions:
- 4-methoxybenzoyl chloride (100-07-2 )was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro.
- 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, gene mutation was predicted for 4-methoxybenzoyl chloride (100-07-2). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with S9 metabolic activation system. 4-methoxybenzoyl chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
Reference
The
prediction was based on dataset comprised from the following
descriptors: "Gene mutation"
Estimation method: Takes highest mode value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and "g" )
and ("h"
and (
not "i")
)
)
and ("j"
and (
not "k")
)
)
and ("l"
and (
not "m")
)
)
and ("n"
and (
not "o")
)
)
and ("p"
and (
not "q")
)
)
and ("r"
and "s" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Acyl chloride OR Acyl halide OR
Alkylarylether OR Aromatic compound OR Carbonic acid derivative OR
Carboxylic acid derivative OR Ether OR Halogen derivative by Organic
functional groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "b"
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 Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic
attach [-C(=O)-] OR Chlorine, olefinic attach [-Cl] OR Miscellaneous
sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen,
one aromatic attach [-O-] by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acyl halide OR Aryl OR Ether OR
Overlapping groups by Organic Functional groups (nested) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Acyl halide OR Aryl 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 alerts for
AMES, MN and CA by OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Michael-type
addition, quinoid structures OR AN2 >> Michael-type addition, quinoid
structures >> Quinoneimines OR AN2 >> Michael-type addition, quinoid
structures >> Quinones OR AN2 >> Carbamoylation after isocyanate
formation OR AN2 >> Carbamoylation after isocyanate formation >>
N-Hydroxylamines OR AN2 >> Nucleophilic addition to alpha,
beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to
alpha, beta-unsaturated carbonyl compounds >> Alpha,Beta-Unsaturated
Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base
formation >> Alpha,Beta-Unsaturated Aldehydes OR AN2 >> Schiff base
formation >> Polarized Haloalkene Derivatives OR AN2 >> Thioacylation
via nucleophilic addition after cysteine-mediated thioketene formation
OR AN2 >> Thioacylation via nucleophilic addition after
cysteine-mediated thioketene formation >> Haloalkenes with
Electron-Withdrawing Groups OR AN2 >> Thioacylation via nucleophilic
addition after cysteine-mediated thioketene formation >> Polarized
Haloalkene Derivatives OR Michael addition OR Michael addition >>
Quinone type compounds OR Michael addition >> Quinone type compounds >>
Quinone methides OR Non-covalent interaction OR Non-covalent interaction
>> DNA intercalation OR Non-covalent interaction >> DNA intercalation >>
Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR
Non-covalent interaction >> DNA intercalation >> Aminoacridine DNA
Intercalators OR Non-covalent interaction >> DNA intercalation >>
Fused-Ring Primary Aromatic Amines OR Non-covalent interaction >> DNA
intercalation >> Quinones OR Radical OR Radical >> Radical mechanism by
ROS formation OR Radical >> Radical mechanism by ROS formation >>
Acridone, Thioxanthone, Xanthone and Phenazine Derivatives OR Radical >>
Radical mechanism via ROS formation (indirect) OR Radical >> Radical
mechanism via ROS formation (indirect) >> Conjugated Nitro Compounds OR
Radical >> Radical mechanism via ROS formation (indirect) >> Fused-Ring
Primary Aromatic Amines OR Radical >> Radical mechanism via ROS
formation (indirect) >> Hydrazine Derivatives OR Radical >> Radical
mechanism via ROS formation (indirect) >> N-Hydroxylamines OR Radical >>
Radical mechanism via ROS formation (indirect) >> Quinones OR Radical >>
ROS formation after GSH depletion OR Radical >> ROS formation after GSH
depletion (indirect) OR Radical >> ROS formation after GSH depletion
(indirect) >> Quinoneimines OR Radical >> ROS formation after GSH
depletion >> Quinone methides OR SN1 OR SN1 >> Alkylation after
metabolically formed carbenium ion species OR SN1 >> Alkylation after
metabolically formed carbenium ion species >> Polycyclic Aromatic
Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after carbenium
ion formation OR SN1 >> Nucleophilic attack after carbenium ion
formation >> Acyclic Triazenes OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation OR SN1 >> Nucleophilic attack after
metabolic nitrenium ion formation >> Fused-Ring Primary Aromatic Amines
OR SN1 >> Nucleophilic attack after metabolic nitrenium ion formation >>
N-Hydroxylamines OR SN1 >> Nucleophilic attack after reduction and
nitrenium ion formation OR SN1 >> Nucleophilic attack after reduction
and nitrenium ion formation >> Conjugated Nitro Compounds OR SN1 >> SN1
reaction at nitrogen-atom bound to a good leaving group or on nitrenium
ion OR SN1 >> SN1 reaction at nitrogen-atom bound to a good leaving
group or on nitrenium ion >> N-Acyloxy(Alkoxy) Arenamides OR SN1 >> SN1
reaction at nitrogen-atom bound to a good leaving group or on nitrenium
ion >> N-Aryl-N-Acetoxy(Benzoyloxy) Acetamides 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 >> Haloalkenes with
Electron-Withdrawing Groups OR SN2 >> Alkylation, direct acting epoxides
and related after P450-mediated metabolic activation >> Polycyclic
Aromatic Hydrocarbon Derivatives OR SN2 >> Direct acting epoxides formed
after metabolic activation OR SN2 >> Direct acting epoxides formed after
metabolic activation >> Quinoline Derivatives OR SN2 >> Direct acylation
involving a leaving group OR SN2 >> Direct acylation involving a leaving
group >> Acyl Halides OR SN2 >> SN2 at an activated carbon atom OR SN2
>> SN2 at an activated carbon atom >> Quinoline Derivatives OR SN2 >>
SN2 at Nitrogen Atom OR SN2 >> SN2 at Nitrogen Atom >> N-acetoxyamines
OR SN2 >> SN2 at sp3 and activated sp2 carbon atom OR SN2 >> SN2 at sp3
and activated sp2 carbon atom >> Polarized Haloalkene Derivatives OR SN2
>> SN2 reaction at nitrogen-atom bound to a good leaving group OR SN2 >>
SN2 reaction at nitrogen-atom bound to a good leaving group >>
N-Acetoxyamines OR SN2 >> SN2 reaction at nitrogen-atom bound to a good
leaving group or nitrenium ion OR SN2 >> SN2 reaction at nitrogen-atom
bound to a good leaving group or nitrenium ion >> N-Acyloxy(Alkoxy)
Arenamides OR SN2 >> SN2 reaction at nitrogen-atom bound to a good
leaving group or nitrenium ion >> N-Aryl-N-Acetoxy(Benzoyloxy)
Acetamides by DNA alerts for AMES, MN and CA by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as Halogens AND Non-Metals by
Groups of elements
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Alkali Earth OR Alkaline Earth
OR Metalloids OR Metals OR Rare Earth OR Transition Metals by Groups of
elements
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group All Lipid
Solubility < 0.01 g/kg by Skin irritation/corrosion Exclusion rules by
BfR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as (!Undefined)Group C Surface
Tension > 62 mN/m OR (!Undefined)Group CN Lipid Solubility < 0.4 g/kg OR
(!Undefined)Group CNHal Lipid Solubility < 4 g/kg OR (!Undefined)Group
CNHal Lipid Solubility < 400 g/kg OR (!Undefined)Group CNS Surface
Tension > 62 mN/m OR Exclusion rules not met OR Group All Melting Point
> 200 C OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Melting
Point > 55 C OR Group C Vapour Pressure < 0.0001 Pa OR Group CHal
Melting Point > 65 C OR Group CN Aqueous Solubility < 0.1 g/L OR Group
CN Melting Point > 180 C OR Group CN Molecular Weight > 290 g/mol OR
Group CN Vapour Pressure < 0.001 Pa OR Group CNHal Aqueous Solubility <
0.001 g/L OR Group CNHal Aqueous Solubility < 0.1 g/L OR Group CNHal log
Kow > 3.8 OR Group CNHal Molecular Weight > 370 g/mol OR Group CNHal
Molecular Weight > 380 g/mol OR Group CNS log Kow < 0.5 OR Group CNS
Melting Point > 120 C OR Group CNS Melting Point > 50 C by Skin
irritation/corrosion Exclusion rules by BfR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as No alert found by Respiratory
sensitisation
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Acylation OR Acylation >> Direct
acylation at a carbonyl with a leaving group OR Acylation >> Direct
acylation at a carbonyl with a leaving group >> Acyl chlorides by
Respiratory sensitisation
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct acylation involving a leaving group AND Acylation >> Direct
acylation involving a leaving group >> (Thio)Acyl and (thio)carbamoyl
halides and cyanides by Protein binding alerts for skin sensitization
by OASIS v1.3
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as No alert found by Protein
binding alerts for skin sensitization by OASIS v1.3
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Acylation AND Acylation >>
Direct acylation involving a leaving group AND Acylation >> Direct
acylation involving a leaving group >> (Thio)Acyl and (thio)carbamoyl
halides and cyanides by Protein binding alerts for skin sensitization
by OASIS v1.3
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as SNVinyl >> SNVinyl at a vinylic
(sp2) carbon atom by Protein binding alerts for skin sensitization by
OASIS v1.3
Domain
logical expression index: "r"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 0.809
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 1.98
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (negative)
Genetic toxicity in vivo
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Genetic mutation in vitro;
Prediction model based estimation and data from read across chemical have been reviewed to determine the mutagenic nature of 4-methoxybenzoyl chloride (100-07-2). The studies are as mentioned below
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, gene mutation was predicted for 4-methoxybenzoyl chloride (100-07-2). The study assumed the use of Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 with and without S9 metabolic activation system. 4-methoxybenzoyl chloride was predicted to not induce gene mutation in Salmonella typhimurium strains TA 1535, TA 1537, TA 98, TA 100 and TA 102 in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
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, chromosomal aberration was predicted for 4-methoxybenzoyl chloride (100-07-2) .The study assumed the use of Chinese hamster ovary (CHO) cell line with and without S9 metabolic activation system 4-methoxybenzoyl chloride was predicted to not induce chromosomal aberrations in Chinese hamster ovary (CHO) cell line in the presence and absence of S9 metabolic activation system and hence, according to the prediction made, it is not likely to classify as a gene mutant in vitro. Based on the predicted result it can be concluded that the substance is considered to not toxic as per the criteria mentioned in CLP regulation.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by National Institute of Technology and Evaluation (Japan chemicals collaborative knowledge database , 2017)to determine the mutagenic nature of 4-Methoxybenzaldehyde(123-11-5). The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. Genetic toxicity in vitro study for p-Anisaldehyde was assessed for its possible mutagenic potential. For this purpose AMES test was performed according to Guidelines for Screening Mutagenicity Testing of Chemicals(Chemical Substances Control Law of Japan) and OECD Test Guideline 471 .The test material was exposed to Salmonella typhimurium TA100, TA1535, TA98, TA1537 and Escherichia coli WP2 uvr A at different concentration in the presence and absence of metabolic activation. No mutagenic effects were observed. Hence p-Anisaldehyde was considered to be non mutagenic in Salmonella typhimurium TA100, TA1535, TA98, TA1537 and Escherichia coli WP2 uvrA by AMES test .Hence the test substance cannot be classified as gene mutant in vitro.
In a study for structurally and functionally similar read across chemical, Gene mutation toxicity study was performed by D. McGinty et al.( Food and Chemical Toxicology, 2012) to determine the mutagenic nature of p-anisyl acetate; IUPAC Name; 4-methoxybenzyl acetate (104-21-2 ). The read across substances share high similarity in structure and log kow .Therefore, it is acceptable to derive information on mutation from the analogue substance. p-Anisyl acetate in DMSO was not mutagenic in the Ames test at concentrations up to 5000 µg/plate with and without metabolic activation. The strains of Salmonella typhimurium used in the plate incorporation and preincubation assays were TA98, TA100, TA102, TA1535, and TA1537. Three plates per dose level were tested and solvent and positive controls were used in the studies. Hence the substance cannot be clssified as non mutagenic in vitro.
Based on the data available for the target chemical and its read across substance and applying weight of evidence of 4-methoxybenzoyl chloride (100-07-2)does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
Justification for classification or non-classification
Thus based on the above annotation for the target chemical 4-methoxybenzoyl chloride (100-07-2)does not exhibit gene mutation in vitro. Hence the test chemical is not likely to classify as a gene mutant in vitro.
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.