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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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
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EC number: 300-339-7 | CAS number: 93925-37-2
- 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
Toxicity to terrestrial plants
Administrative data
- Endpoint:
- toxicity to terrestrial plants: long-term
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2014
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The estimation for toxicity to terrestrial plants was performed with QSAR software v3.2.0. This tool is recommended by ECHA.
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 014
- Report date:
- 2014
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Guideline:
- other: QSAR Toolbox prediction based on read-across
- Deviations:
- not applicable
- GLP compliance:
- no
Test material
- Reference substance name:
- 2-Propenoic acid, butyl ester, reaction products with butadiene, sulfur and tri-Ph phosphite
- EC Number:
- 300-339-7
- EC Name:
- 2-Propenoic acid, butyl ester, reaction products with butadiene, sulfur and tri-Ph phosphite
- Cas Number:
- 93925-37-2
- Molecular formula:
- C18H15O3P.C7H12O2.C4H6.S as an example
- IUPAC Name:
- 2-Propenoic acid, butyl ester, reaction products with butadiene, sulfur and tri-Ph phosphite
- Test material form:
- other: Liquid
- Details on test material:
- - Molecular weight (if other than submission substance): 384.22
- Smiles notation (if other than submission substance): CCCCOC(=O)C1CCC(SC2CCC(C(=O)OCCCC)CC2)CC1
- Physical state: liquid
Constituent 1
Sampling and analysis
- Analytical monitoring:
- no
Test substrate
- Vehicle:
- no
Study design
- Test type:
- seedling emergence toxicity test
- Study type:
- other: QSAR Toolbox prediction based on read-across
- Substrate type:
- not specified
- Limit test:
- no
- Total exposure duration:
- 21 d
Results and discussion
Effect concentrations
- Species:
- other: No Data
- Duration:
- 21 d
- Dose descriptor:
- NOEC
- Effect conc.:
- 778 mg/kg soil dw
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
Any other information on results incl. tables
Toxicity of the target chemical (778 mg/kg soil dw) is predicted from category members using read-across based on 2 values within the range 555 - 1.00E+03 mg/kg soil dw from 2 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category (CAS59447-55-1 and CAS31778-10-6). The 2 category members are reported in more detail in the attached QSAR report.
Category definition and category members
Category definition:
Applicability domain of the category:
The applicability domain is defined by following scheme
1) Referential boundary:
The target chemical should be classified as Esters (Chronic toxicity) by US-EPA New ChemicalCategories
2) Parametric boundary:
The target chemical should have a value of log Kow which is >= 6.89
3) Parametric boundary:
The target chemical should have a value of log Kow which is <= 7.81
Prediction
Test chemical / test type: seedling emergence toxicity test
Endpoint:NOEC
Units:mg/kg soil dw
Duration:21 D
Unambiguous algorithm (OECD Principle 2):
Prediction approach:Read-across from category members. Experimental values for the target chemical (if any) were not used in prediction calculations
Calculation approach:Takes average value from the 5 nearest neighbours
Input for prediction (target chemical):SMILES
Descriptor and endpoint values for target chemical (if applicable): Log Kow = 7.34
Predicted value (model result):778 mg/kg soil dw
Uncertainty of the prediction (OECD Principle 4)
The prediction is based on 2 values within the range 555 - 1.00E+03, mg/kg soil dw Prediction confidence = ± 2.83E+03, mg/kg soil dw (95.0%)
Chemical and biological mechanisms (OECD Principle 5):
Profiling results for the target substance:
DNA binding by OASIS v.1.2:No alert found
DNA binding by OECD:No alert found
Estrogen Receptor Binding:Non binder, without OH or NH2 group
OECD HPV Chemical Categories:Not categorized
Protein binding by OASIS v1.2:No alert found
Protein binding by OECD:No alert found
Protein binding potency:Not possible to classify according to these rules (GSH)
Superfragments:No superfragment
Toxic hazard classification by Cramer (original):High (Class III)
Toxic hazard classification by Cramer (with extensions):High (Class III)
US-EPA New Chemical Categories:Esters (Chronic toxicity)
Applicant's summary and conclusion
- Conclusions:
- Toxicity of the target chemical (778 mg/kg soil dw) is predicted from category members using read-across based on 2 values within the range 555- 1.00E+03 mg/kg soil dw from 2 nearest neighbours compared by prediction descriptors.
- Executive summary:
Toxicity of the target chemical (778 mg/kg soil dw) is predicted from category members using read-across based on 2 values within the range 555 - 1.00E+03 mg/kg soil dw from 2 nearest neighbours compared by prediction descriptors. Category members are single chemicals or mixtures and are selected based on the profile of the target chemical. Only chemicals having experimental data are listed in the category.
The target chemical FALLS within applicability domain of the prediction.
The descriptor values for the target chemical and the category members in case they are set of tautomers, set of metabolites or mixtures are calculated using the following rule(s):
1. "log Kow" - taking the weighted average value
The endpoint data used in the prediction is selected from the following database(s):
1. ECHA CHEM
Below is a summary table for endpoint & descriptor values for the target chemical and the category
members. Experimental values from data matrix are presented in bold font. Recalculated endpoint values (if required by selected data usage option in Gap Filling) are presented in italic font. Recalculated endpoint values based on experimental data only are presented in bold and italic font.
Endpoint(s)
Descriptor(s)
Terrest rial Toxicity
log Kow
mg/kg soil dw
-
Target chemical
-
7.34
1Cat. member No. 1
555
6.89
2Cat. member No. 2
1.00E+03
7.81
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.