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EC number: 223-765-4 | CAS number: 4058-30-4
- 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
Biodegradation in water: screening tests
Administrative data
Link to relevant study record(s)
- Endpoint:
- biodegradation in water: screening test, other
- Remarks:
- BOD5/COD
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- August 23, 1993
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with generally accepted scientific standards and described in sufficient detail
- Qualifier:
- according to guideline
- Guideline:
- other: DEV DIN 38'409-41-1 (1980)
- Deviations:
- yes
- Remarks:
- mean of 2 determinations instead of 3
- Qualifier:
- according to guideline
- Guideline:
- ISO 5815 (Water quality - Determination of Biochemical Oxygen Demand after 5 Days (BOD5) - Dilution and Seeding Method)
- Deviations:
- yes
- Remarks:
- aerate over night after addition of the inoculum
- Principles of method if other than guideline:
- SAV: 02 000 02 for determinatiion of COD
SAV: 01 000 01 for determination of BOD5 - GLP compliance:
- yes
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- other: seeding water of an urban waste water
- Duration of test (contact time):
- ca. 5 d
- Initial conc.:
- ca. 398.9 mg/L
- Based on:
- test mat.
- Remarks:
- for the calculation of BOD5
- Initial conc.:
- ca. 199.5 mg/L
- Based on:
- test mat.
- Remarks:
- for the calculation of BOD5
- Initial conc.:
- ca. 99.7 mg/L
- Based on:
- test mat.
- Remarks:
- for the calculation of BOD5
- Initial conc.:
- ca. 49.9 mg/L
- Based on:
- test mat.
- Remarks:
- for the calculation of BOD5
- Initial conc.:
- ca. 24.9 mg/L
- Based on:
- test mat.
- Remarks:
- for the calculation of BOD5
- Initial conc.:
- ca. 12.5 mg/L
- Based on:
- test mat.
- Remarks:
- for the calculation of BOD5
- Initial conc.:
- ca. 6.2 mg/L
- Based on:
- test mat.
- Remarks:
- for the calculation of BOD5
- Initial conc.:
- ca. 8.25 other: mg
- Based on:
- test mat.
- Remarks:
- for the calculation of COD
- Initial conc.:
- ca. 8.16 other: mg
- Based on:
- test mat.
- Remarks:
- for the calculation of COD
- Parameter followed for biodegradation estimation:
- other: BOD5/COD
- Reference substance:
- other: D(+) - Glucose / L-Glutamic acid (BOD5)
- Reference substance:
- other: Potassium Hydrogen Phtalate Solution (COD)
- Parameter:
- BOD5
- Value:
- ca. 0 mg O2/g test mat.
- Parameter:
- COD
- Value:
- ca. 618 mg O2/g test mat.
- Results with reference substance:
- The BOD5 of glucose/glutamic acid solution is: 200 mg O2/I The COD of Potassium hydrogen phthalate is (Criteria: 200 ± 8 mg O2/I): 198 mg O2/I
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- BOD5 = 0 mg O2/g
COD = 618 mg O2/g
BOD5/COD = 0 - Executive summary:
Method
The Biological Oxygen Demand of test substance was determined according to the ISO 5815 (Water quality - Determination of Biochemical Oxygen Demand after 5 Days (BOD5) - Dilution and Seeding Method), while the Chemical Oxygen Demand was determined according to the DEV DIN 38*409 - H 41-1 (1980).
Result
BOD5 = 0 mg O2/g
COD = 618 mg O2/g
BOD5/COD = 0
- Endpoint:
- biodegradation in water: ready biodegradability
- Remarks:
- prediction
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2020
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: accepted calculation method
- Justification for type of information:
- QSAR estimation
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR dyes R&C report produced by version QSAR dyes RC 2.0 Developed by Milano Chemometrics and QSAR research group Dept. Earth and Environmental Science, University Milano
Bicocca, Italy. - Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Validity criteria fulfilled:
- not applicable
- Remarks:
- estimation by prediction tool
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- Based on prediction carried out with the prediction tool, the substance resulted as non ready biodegradable.
- Executive summary:
Results:
The substance was predicted not to be ready biodegradable.
- Endpoint:
- biodegradation in water: inherent biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From Septemper 16, 1993 to September 30, 1993
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Deviations:
- yes
- Remarks:
- Guideline - Temperature : 20 ± 2°C - Test medium : solution A - Study Plan Duration : 14 days Instead of 28 days - The test has been finished after 14 days since no degradation activity could be observed.
- GLP compliance:
- yes
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- sewage, domestic (adaptation not specified)
- Details on inoculum:
- - Source of inoculum/activated sludge (e.g. location, sampling depth, contamination history, procedure): mixture of polyvalent bacteria collected 14 September 1993 in the aeration tank of a domestic sewage treatment plant, ARA Basel Communal.
- Concentration of sludge: 30 mg TS/I. - Duration of test (contact time):
- ca. 14 d
- Initial conc.:
- ca. 100 mg/L
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- O2 consumption
- Details on study design:
- TEST CONDITIONS
- Test temperature: 20 ± 2°C
- Continuous darkness: yes - Reference substance:
- other: Natriumbenzoat
- Parameter:
- other: BOD versus ThOD
- Value:
- ca. 0
- Sampling time:
- 14 d
- Results with reference substance:
- The % of BOD versus ThOD is: 86% (14 days)
- Validity criteria fulfilled:
- yes
- Interpretation of results:
- under test conditions no biodegradation observed
- Conclusions:
- % of BOD versus ThOD = 0% (14 days)
- Executive summary:
Method:
The inherent biodegradability of test substance was determined in a 14 days modified MITI-test according to the OECD Guideline for Testing of Chemicals, No. 301C, 1981.
Result:
The biodegradation of the test substance (corrected by the Incoculum control) expressed as the % of BOD versus ThOD is : 0% (14 days).
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- other: expert judgement based on available data
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- 1. SOFTWARE: EPI Suite
2. MODEL: v4.11
3. BIODEGRADATION MODELS
Linear model (Biowin1)
The fast biodegradation probability for any compound is calculated by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), and then adding this summation to the equation constant which is 0.7475.
Non-linear model (Biowin2)
Calculation of the fast biodegradation probability for any compound begins by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), then adding this summation to the equation constant which is 3.0087. The non-linear fast biodegradation probability is then calculated from the logistic equation, where total = 3.0087 + the summation as described above:
non-linear probability = exp(total) / (1 + exp(total) )
Ultimate and primary survey model (Biowin3 and Biowin4)
These two models estimate the time required for "complete" ultimate and primary biodegradation. Primary biodegradation is the transformation of a parent compound to an initial metabolite. Ultimate biodegradation is the transformation of a parent compound to carbon dioxide and water, mineral oxides of any other elements present in the test compound, and new cell material. The models are based upon a survey of 17 biodegradation experts conducted by EPA, in which the experts were asked to evaluate 200 compounds in terms of the time required to achieve ultimate and primary biodegradation in a typical or "evaluative" aquatic environment (Boethling et al. 1994). Each expert rated the ultimate and primary biodegradation of each compound on a scale of 1 to 5. The ratings correspond to the following time units: 5 - hours; 4 - days; 3 - weeks; 2 - months; 1 - longer. It should be noted that the ratings are only semi-quantitative and are not half-lives.
The ultimate or primary rating of a compound is calculated by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound (for MW, the value of that parameter is multiplied by its coefficient), and then adding this summation to the equation constant which is 3.1992 for Biowin3 and 3.8477 for Biowin4.
Calculated rating Words assigned, representing expected total
(numerical value from model) degradation time
>4.75 - 5 hours
>4.25 - 4.75 hours to days
>3.75 - 4.25 days
>3.25 - 3.75 days to weeks
>2.75 - 3.25 weeks
>2.25 - 2.75 weeks to months
>1.75 - 2.25 months
<1.75 recalcitrant
Linear and Non-Linear MITI Biodegradation Model (Biowin 5 and Biowin 6)
Under its Chemical Substances Control Law (CSCL), the Japanese have tested approximately 900 discrete substances in the Ministry of International Trade and Industry (MITI)-1 test. This protocol for determining ready biodegradability is among six officially approved as ready biodegradability test guidelines of the OECD (Organization for Economic Cooperation and Development). A total dataset of 884 chemicals was compiled to derive the fragment probability values that are applied in this MITI Biodegradability method. The dataset consists of 385 chemical that were critically evaluated as "readily degradable" and 499 chemicals that were critically evaluated as "not readily biodegradable".
The 884 compound dataset was divided into a training dataset (589 compounds) and a validation dataset (295 compounds). The critical biodegradation evaluations (results of the MITI tests) were either "readily degradable" or "not readily degradable"; "readily degradable" was assigned a numeric value of 1 and "not readily degradable" was assigned a numeric value of 0 (0 to 1 is the full probability range). The basic approach for deriving the fragment values is very similar to the approach used for the original linear/non-linear model described above.
Although the majority of fragments in the new MITI models are identical to fragments in the models described above, the new MITI models incorporate various changes. For example, to provide fuller characterization of alkyl chain length and branching, the original C4 terminal alkyl group fragment was replaced with a fragment set consisting of -CH3, -CH2 (both linear and ring types), -CH (both linear and ring types), and -C=CH (alkenyl hydrogen). The final MITI models contain 42 fragments and molecular weight as independent variables.
Anaerobic Biodegradation Model (Biowin 7)
Biowin7 estimates the probability of fast biodegradation under methanogenic anaerobic conditions; specifically, under the conditions of the "serum bottle" anaerobic biodegradation screening test (Meylan et al. 2007). A total of 169 compounds with serum bottle test data were identified for use in model development. This data set was not separated into separate training and validation sets: all available compounds were used for the regression. Each compound was scored "pass" or "fail" using 60% of theoretical gas production in 56 days (i.e. normal test duration) as the pass criterion; for model regression, Pass=1 and Fail=0.A set of 37 fragments was developed using existing fragments from the other BIOWIN models. Molecular weight is not used as a predictive variable. The probability of fast biodegradation for any compound is calculated by summing, for all the fragments present in that compound, the fragment coefficient multiplied by the number of instances of the fragment in the compound, and then adding this summation to the equation constant which is 0.8361. - Guideline:
- other: REACH Guidance on QSARs R.6
- Inoculum or test system:
- other: expert judgement
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Details on results:
- Probability of Rapid Biodegradation (BIOWIN v4.10)
Biowin1 (Linear Model): 0.2950
Biowin2 (Non-Linear Model): 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6894 (recalcitrant)
Biowin4 (Primary Survey Model): 3.0121 (weeks)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model): -0.0616
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0200
Ready Biodegradability Prediction: NO - Validity criteria fulfilled:
- not applicable
- Remarks:
- estimation by EPI Suite and QSAR dyes
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- Based on prediction carried out with EPI Suite and QSAR dyes, the substance resulted as non ready biodegradable.
- Executive summary:
Method:
Estimate of probability of rapid biodegradation relying on BIOWIN v4.10 in EPI Suite prediction tool and QSAR dyes. The overall assessment is based on the responses given by different predictive models for biodegradability under various conditions: linear and non-linear models, ultimate and primary survey models, MITI linear and non-linear models, anaerobic linear model.
Results:
The substance was predicted to be not ready biodegradable.
Referenceopen allclose all
Ready Biodegradability Prediction: YES or NO
The criteria for the YES or NO prediction are as follows: if the Biowin3 (ultimate survey model) result is "weeks" or faster (i.e. days, days to weeks, or weeks) AND the Biowin5 (MITI linear model) probability is >= 0.5, then the prediction is YES (readily biodegradable). If this condition is not satisfied, the prediction is NO (not readily biodegradable).
This method is based on the application of Bayesian analysis to ready biodegradation data for US Pre-manufacture Notification (PMN) chemicals, derived collectively from all six OECD301 test methods plus OECD310. The approach is fully described in Boethling et al. (2004).
The linear and non-linear MITI models (Biowin5 and 6) also predict ready biodegradability, but for degradation in the OECD301C test only, and based exclusively on data from the Chemicals Evaluation and Research Institute Japan (CERIJ) database (http://www.cerij.or.jp/ceri_en/otoiawase/otoiawase_menu.html).
Description of key information
Not readily biodegradable
Key value for chemical safety assessment
- Biodegradation in water:
- not biodegradable
- Type of water:
- freshwater
Additional information
Different available tests may be valuable that give information on biodegradability.
Missing the Ready biodegradability test.
Inherent biodegradability:
The inherent biodegradability was determined in a 14 days modified MITI-test according to the OECD Guideline for Testing of Chemicals, No. 301C, 1981. The test has been performed in compliance with the Procedures and Principles of Good Laboratory Practice, regulation of Switzerland. The test substance was tested in concentrations of 100 mg/L.
The biodegradation of the test substance (corrected by the Incoculum control) expressed as the % of BOD versus ThOD is 0%.
The % of BOD versus ThOD calculated for the reference substance (natriumbenzoat) is 86% (14 days).
BOD5/COD ratio:
Biological Oxygen Demand (BOD5) and Chemical Oxygen Demand (COD) are the most commonly used parameters for the characterization of the biodegradability capacity.
COD results are typically higher than BOD5 values, and the ratio between vary depending on the characteristics of the substrate. This ratio has been commonly used as an indicator for biodegradation capacity, the "Biodegradability index" (B.I.).
As indicated in ECHA Guidance requirement R.7B, the BOD5 test is a traditional biodegradation test that is now replaced by the ready biodegradability tests. Therefore, this test should not be performed today for assessment of the ready biodegradability of substances.
Older test data may, however, be used when no other degradability data are available.
Studies on BOD5 and COD are available for this substance, therefore they have been used together with the inherent biodegradability OECD 301C.
COD was measured according to the DEV DIN 38*409 - H 41-1 (1980). The COD measured was 618 mg/g O2.
BOD5 was measured according to the ISO 5815 (Water quality - Determination of Biochemical Oxygen Demand after 5 Days (BOD5) - Dilution and Seeding Method). The BOD5 measured was 0 mg/g O2.
The ratio BOD5/COD is 0.
This result is in line with the BOD5/COD value calculated in other tests reported in the file attached below.
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