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EC number: 435-860-1 | CAS number: 214417-91-1
- 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 soil microorganisms
Administrative data
- Endpoint:
- toxicity to soil microorganisms
- Type of information:
- other: Statement
- Adequacy of study:
- key study
- Study period:
- Nov 2019
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- study well documented, meets generally accepted scientific principles, acceptable for assessment
Cross-referenceopen allclose all
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- activated sludge respiration inhibition testing
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- January 4, 2001
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: This study was performed according to the OECD guidelines and based on the GLP principles.
- Qualifier:
- according to guideline
- Guideline:
- other: Directive 87/302/EEC, Part C, L133
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 209 (Activated Sludge, Respiration Inhibition Test
- Deviations:
- no
- GLP compliance:
- yes
- Analytical monitoring:
- not required
- Details on sampling:
- not applicable
- Vehicle:
- no
- Details on test solutions:
- BMH was added directly and quantitatively to the test vessels. The nominal test concentration was 100 mg/l , corresponding with 50 mg of BMH added quantitatively to test bottles with a final volume of 0.5 l.
- Test organisms (species):
- activated sludge of a predominantly domestic sewage
- Details on inoculum:
- The sludge was coarsely sieved, washed and diluted with tap-water. A small amount of the sludge was weighed and dried at ca. 105°C to determine the amount of suspended solids (3.4 g/l of sludge, as used for the test). Before use the pH was checked (measured value: 7.6). The batch of sludge was used on subsequent days (maximum four days). An amount of 50 ml of synthetic sewage feed was added to each litre of activated sludge at the end of each working day. The sludge was kept aerated at test temperature until use.
- Test type:
- other: aerobic
- Water media type:
- freshwater
- Limit test:
- yes
- Total exposure duration:
- 0.5 h
- Post exposure observation period:
- a well mixed sample of the contents was poured into a 300 ml oxygen bottle, and the flask was sealed with an oxygen electrode connected to a recorder, forcing the air out of the vessel. Oxygen consumption was measured and recorded for approximately 10 min. During measurement, the sample was not aerated but continuously stirred on a magnetic stirrer.
The pH was determined in the remaining part of the reaction mixture - Test temperature:
- 18.1°C
- pH:
- 7.0-7.2
- Dissolved oxygen:
- initially 7.1-7.6 for the test substnace and control and between 7.1-9.1 for the reference substance
- Nominal and measured concentrations:
- nominal 100 mg/L
- Details on test conditions:
- TEST SYSTEM
- Test vessel: All glass, 500 ml beakers and 300 ml oxygen bottles
- Type (delete if not applicable): closed
- Aeration: Clean, oil-free air.
- No. of vessels per concentration (replicates): 2
- No. of vessels per control (replicates): 3
TEST MEDIUM / WATER PARAMETERS
- Source/preparation of dilution water: Tap-water purified by reverse osmosis (Milli-RO) and subsequently passed over activated carbon and ion-exchange cartridges (Milli-Q) (Millipore Corp., Bedford, Mass., USA).
EFFECT PARAMETERS MEASURED (with observation intervals if applicable) :
Respiration rate :the oxygen consumption of aerobic activated sludge or waste water micro-organisms expressed generally as mg O2 per litre per hour.
EC50:the concentration of the test substance at which the respiration rate is 50% of the respiration rate of the controls under the conditions of the test
TEST CONCENTRATIONS
- Test concentrations: 100 mg/L
- Results used to determine the conditions for the definitive study: given that only 10% respiration inhibition was observed at 100 mg/L, no further testing was considered necessary. - Reference substance (positive control):
- yes
- Remarks:
- 3,5-dichlorophenol
- Duration:
- 30 min
- Dose descriptor:
- EC50
- Effect conc.:
- > 100 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- inhibition of total respiration
- Remarks:
- respiration rate
- Duration:
- 30 min
- Dose descriptor:
- EC10
- Effect conc.:
- 100 mg/L
- Nominal / measured:
- nominal
- Conc. based on:
- test mat.
- Basis for effect:
- inhibition of total respiration
- Remarks:
- respiration rate
- Details on results:
- Exposure of activated sludge bacteria in duplicate to a BMH concentration of 100 mg/l resulted in respiration rates of 36 and 37 mg O2/l/hr respectively. Relative to average control respiration (i.e. mean respiration rate of C2 and C3: 41 mg O2/l/hr) inhibition percentages of 11% and 9% respectively were calculated. Hence, the average inhibition percentage was 10% and therefore considered being of no biological significance. Therefore, no further testing was needed.
The respiration rates of the controls were within 15% of each other. The EC50 of the reference substance, 3,5-dichlorophenol, was 9 mg/l. Therefore, the test was considered to be valid. - Results with reference substance (positive control):
- - Results with reference substance valid? yes
- Relevant effect levels: The EC50 of the reference substance, 3,5-dichlorophenol, was 9 mg/l. Four concentrations were tested: 1.0, 3.2, 10 and 32 mg/l. - Validity criteria fulfilled:
- yes
- Conclusions:
- The influence of BMH on the respiration rate of activated sludge was investigated after a contact time of 30 minutes.
Exposure of activated sludge bacteria in duplicate to a BMH concentration of 100 mg/l resulted in respiration rates of 36 and 37 mg O2/l/hr respectively. Relative to average control respiration (i.e. mean respiration rate of C2 and C3: 41 mg O2/l/hr) inhibition percentages of 11% and 9% respectively were calculated. Hence, the average inhibition percentage was 10% and therefore considered being of no biological significance. Therefore, no further testing was needed.
The respiration rates of the controls were within 15% of each other. The EC50of the reference substance, 3,5-dichlorophenol, was 9 mg/l. Therefore, the test was considered to be valid.
The test substance was not toxic to waste water (activated sludge) bacteria at a concentration of 100 mg/l nominal.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 04 May 2001
- Reliability:
- 2 (reliable with restrictions)
- Qualifier:
- according to guideline
- Guideline:
- other: The adsorption / desorption of the test substance has been calculated using the method described in the Technical Guidance Document on Risk Assessment (1996)
- GLP compliance:
- no
- Type of method:
- other: QSAR
- Media:
- soil
- Type:
- log Koc
- Value:
- 1.63 dimensionless
- Remarks on result:
- other: mean log Koc; Range: 1.16-1.97 based on log Kow of BMH
- Type:
- Koc
- Value:
- 42 dimensionless
- Remarks on result:
- other: derived from mean log Koc (calculation)
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using different QSARs, the mean Log Koc for BMH was calculated to be 1.63 which corresponds with a Koc of 42.
When applying the various QSAR's of the several chemical classes and using the Log Pow of the major component, i.e. 1.7, the following calculated Log Koc are obtained:
hydrophobics (I) Log Koc = 0.81 Log Pow + 0.10 = 1.48
alcohols (II) Log Koc = 0.39 Log Pow + 0.50 = 1.16
phenols (III) Log Koc = 0.63 Log Pow + 0.90 = 1.97
acetanilide (IV) Log Koc = 0.47 Log Pow + 1.09 = 1.89
The different QSAR’s give different outcomes of the Log Koc. In view of all uncertainties using QSAR, the mean calculated value should be used:
Mean Log Koc = 1.63 (range 1.16– 1.97, based on the Log Pow of the major component of the substance), which corresponds with a Koc of 42..
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 20.05 - 17.06.1998
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Study has been performed according to OECD guidance and according to GLP principles. Test report is translated from Japanese.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 301 C (Ready Biodegradability: Modified MITI Test (I))
- Deviations:
- no
- Principles of method if other than guideline:
- The test was conducted in accordance with the "Method for testing the biodegradability of chemical substances by microorganisms" stipulated in the "Testing methid for new chemical substances" (1974, Kanpogyo No.5, Planning and Coordination Bureau, Environment Agency, Yakuhatu No. 615, Pharmaceutical Affairs Bureau, Ministry of Health and Welfare, and 49 Kikyoku No. 392, Basic Industries Bureau, Ministry of International Trade and Industry, Japan). This test method equal to the OECD Guideline 301C (Modified MITI Test (I)).
- GLP compliance:
- yes
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge, non-adapted
- Details on inoculum:
- - Source of inoculum/activated sludge: standard activated sludge was purchased from the Chemical Biotesting Center, Chemicals Inspection & Testing Institute, Japan
- Method of cultivation: About 1 liter of activated sludge was aerated in the cultivation tank for 23.5 hrs. After stopping aeration for 30 min, about 1/3 of whole ammount was excluded. An equivalent volume of 0.1% sunthetic sewage was added to the excluded supernatant in the tank. The procedure was repeated once every day. Cultivation temp. was 25C.
- Preparation of inoculum for exposure: activated sludge (2.4 mL) was inoculted into each test bottle to make a concentration 30 ppm (w/v)
- Initial cell/biomass concentration:
- Water filtered: pure water - Duration of test (contact time):
- 28 d
- Initial conc.:
- 100 other: ppm (w/v)
- Based on:
- test mat.
- Parameter followed for biodegradation estimation:
- O2 consumption
- Details on study design:
- TEST CONDITIONS
- Test temperature: 25C
- pH: 7.7
- pH adjusted: no
- Aeration of dilution water: no
- Suspended solids concentration: 30 ppm, (v/w)
- Continuous darkness: yes/no
TEST SYSTEM
- Culturing apparatus: test bottles
- Number of culture flasks/concentration: 3 flasks; controls: 1 flask
- Measuring equipment: Coulometer and Quantity of Oxygen Consumption
- test carried in closed system
SAMPLING
- Sampling frequency: BOD checked weekly
after the termination of the test, resudual ammount of the test substance was analysed by HPLC. - Reference substance:
- aniline
- Parameter:
- % degradation (O2 consumption)
- Value:
- 29.7
- Sampling time:
- 28 d
- Details on results:
- Points of degradation plot (test substance): 15.9 % degradation after 7 d 25.8 % degradation after 14 d 29.7 % degradation after 28 d
- Results with reference substance:
- Points of degradation plot (reference substance):
66.4 % degradation after 7 d
72 % degradation after 14 d
73.1 % degradation after 28 d - Validity criteria fulfilled:
- yes
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- The test substance is not readily biodegradable under conditions applied in the modified MITI (I) test.
The percent of biodegradation of BMH calculated by biochemical BOD was 29.7% and by HPLC 99.3%.
According to sponsor's data BMH hydrolyses to HNH - at the end of the test the HPLC measurement confirmed a new peak (retention time 4.2 min) which can be assigned to HNH.
The measurement of HNH (average value 19.2 mg) was in accordance with a theoretical calculation (21.3 mg) of HNH yield from BMH.
At the end of the test, NHN remained in the test solution, but MIBK (another degradation product) failed to be found in the test solution by GC analysis. The results show that BMH was hydrolyses into two substances: HNH and MIBK, but only MIBK was biodegradable.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- N/A
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The biodegradation in water of the hydrolysis product is predicted with BIOWIN (version 4.10), part of EPI Suite. This model is considered reliable by OECD.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- BIOWIN estimates the probability of rapid aerobic and anaerobic biodegradation of an organic compound in the presence of mixed populations of environmental microorganisms. BIOWIN contains seven separate models. This version (v4.10) designates the models as follows (see also Boethling et al. 2003):
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin7 = anaerobic biodegradation model
Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model.
Experimental biodegradation data for Biowin1 and 2 were obtained from Syracuse Research Corporation's (SRC) database of evaluated biodegradation data (Howard et. al. 1987). This database, and Biowin 1 and 2, are intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium. Biowin3 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment. Biowin5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C. These models use an approach similar to that used to develop Biowin1 and 2. Biowin7, the anaerobic biodegradation model, is the most recent. As for the other Biowin models, multiple (linear) regression against molecular fragments was used to develop the model, which predicts probability of rapid degradation in the "serum bottle" anaerobic biodegradation screening test. This endpoint is assumed to be predictive of degradation in a typical anaerobic digester.
BIOWIN requires only a chemical structure to make these predictions. Structures are entered into BIOWIN by SMILES (Simplified Molecular Information and Line Entry System) notations. The BIOWIN program was developed at Syracuse Research Corporation. The prediction methodology was developed jointly by efforts of the Syracuse Research Corporation and the U.S. Environmental Protection Agency. The following abstract from Boethling et al. (1994), which describes the development of Biowin1-4, briefly summarizes the methodology. The same basic methodology applies to all seven Biowin models.
"Two independent training sets were used to develop four mathematical models for predicting aerobic biodegradability from chemical structure. All four of the models are based on multiple regressions against counts of 36 preselected chemical substructures plus molecular weight. Two of the models, based on linear and nonlinear regressions, calculate the probability of rapid biodegradation and can be used to classify compounds as rapidly or not rapidly biodegradable. The training set for these models consisted of qualitative summary evaluations of all available experimental data on biodegradability for 295 compounds. The other two models allow semi-quantitative prediction of primary and ultimate biodegradation rates using multiple linear regression. The training set for these models consisted of estimates of primary and ultimate biodegradation rates for 200 compounds, gathered in a survey of 17 biodegradation experts. The two probability models correctly classified 90% of the compounds in their training set, whereas the two survey models calculated biodegradation rates for the survey compounds with R2 = 0.7. These four models are intended for use in chemical screening and in setting priorities for further review. - GLP compliance:
- no
- Remarks on result:
- other: Predictions with BIOWIN (version 4.10) show that the hydrolysis product MIBK is readily biodegradable; Biowin2 (Non-Linear Model Prediction): Biodegrades Fast (probability: 0.76); Biowin3 (Ultimate Biodegradation Timeframe): Weeks (value: 2.96)
- Details on results:
- - Ready Biodegradability Prediction: YES
- For detailed results, see section any other information on results incl. tables - Interpretation of results:
- other: not potentially persistent according to the screening criteria
- Conclusions:
- In water, BMH hydrolyses into two compounds, being 3-Hydroxy-2 -naphthoic acid, hydrazine (HNH; CAS no. 5341-58-2) and Methyl isobutyl ketone (MIBK; CAS no. 108-10-1), with a DT50 of 28 hours under environmentally relevant conditions. The biodegradation in water of MIBK has been predicted with the BIOWIN program (version 4.10). Based on the results from the predictions with Biowin 2 and Biowin 3, MIBK is not potentially persistent according to the screening criteria.
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction) : Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
Biowin5 (MITI Linear Model Prediction) : Biodegrades Fast
Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: YES
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ketone [-C-C(=O)-C-] | 0.0068 | 0.0068
MolWt| * | Molecular Weight Parameter | | -0.0477
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.7067
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.4530 | -0.4530
MolWt| * | Molecular Weight Parameter | | -1.4223
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.7565
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.0225 | -0.0225
MolWt| * | Molecular Weight Parameter | | -0.2213
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9553
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.0222 | -0.0222
MolWt| * | Molecular Weight Parameter | | -0.1445
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.6810
============+============================================+=========+=========
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ketone [-C-C(=O)-C-] | 0.1177 | 0.1177
Frag | 3 | Methyl [-CH3] | 0.0004 | 0.0012
Frag | 1 | -CH2- [linear] | 0.0494 | 0.0494
Frag | 1 | -CH- [linear] | -0.0507 | -0.0507
MolWt| * | Molecular Weight Parameter | | -0.2980
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.5319
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ketone [-C-C(=O)-C-] | 0.8334 | 0.8334
Frag | 3 | Methyl [-CH3] | 0.0194 | 0.0583
Frag | 1 | -CH2- [linear] | 0.4295 | 0.4295
Frag | 1 | -CH- [linear] | -0.0998 | -0.0998
MolWt| * | Molecular Weight Parameter | | -2.8916
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.7017
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable
A Probability Less Than 0.5 indicates --> NOT Readily Degradable
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Ketone [-C-C(=O)-C-] | -0.3919 | -0.3919
Frag | 3 | Methyl [-CH3] | -0.0796 | -0.2387
Frag | 1 | -CH2- [linear] | 0.0260 | 0.0260
Frag | 1 | -CH- [linear] | -0.1659 | -0.1659
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.0656
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Ready Biodegradability Prediction: (YES or NO)
----------------------------------------------
Criteria for the YES or NO prediction: 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 application of Bayesian analysis to ready biodegradation data
(see Help). Biowin5 and 6 also predict ready biodegradability, but for
degradation in the OECD301C test only; using data from the Chemicals
Evaluation and Research Institute Japan (CERIJ) database.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- biodegradation in water: screening tests
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- N/A
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The biodegradation in water of the hydrolysis product is predicted with BIOWIN (version 4.10), part of EPI Suite. This model is considered reliable by OECD.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- BIOWIN estimates the probability of rapid aerobic and anaerobic biodegradation of an organic compound in the presence of mixed populations of environmental microorganisms. BIOWIN contains seven separate models. This version (v4.10) designates the models as follows (see also Boethling et al. 2003):
Biowin1 = linear probability model
Biowin2 = nonlinear probability model
Biowin3 = expert survey ultimate biodegradation model
Biowin4 = expert survey primary biodegradation model
Biowin5 = MITI linear model
Biowin6 = MITI nonlinear model
Biowin7 = anaerobic biodegradation model
Biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model.
Experimental biodegradation data for Biowin1 and 2 were obtained from Syracuse Research Corporation's (SRC) database of evaluated biodegradation data (Howard et. al. 1987). This database, and Biowin 1 and 2, are intended to convey a general indication of biodegradability under aerobic conditions, and not for any particular medium. Biowin3 and 4 yield estimates for the time required to achieve complete ultimate and primary biodegradation in a typical or "evaluative" aquatic environment. Biowin5 and 6 are predictive models for assessing a compound’s biodegradability in the Japanese MITI (Ministry of International Trade and Industry) ready biodegradation test; i.e. OECD 301C. These models use an approach similar to that used to develop Biowin1 and 2. Biowin7, the anaerobic biodegradation model, is the most recent. As for the other Biowin models, multiple (linear) regression against molecular fragments was used to develop the model, which predicts probability of rapid degradation in the "serum bottle" anaerobic biodegradation screening test. This endpoint is assumed to be predictive of degradation in a typical anaerobic digester.
BIOWIN requires only a chemical structure to make these predictions. Structures are entered into BIOWIN by SMILES (Simplified Molecular Information and Line Entry System) notations. The BIOWIN program was developed at Syracuse Research Corporation. The prediction methodology was developed jointly by efforts of the Syracuse Research Corporation and the U.S. Environmental Protection Agency. The following abstract from Boethling et al. (1994), which describes the development of Biowin1-4, briefly summarizes the methodology. The same basic methodology applies to all seven Biowin models.
"Two independent training sets were used to develop four mathematical models for predicting aerobic biodegradability from chemical structure. All four of the models are based on multiple regressions against counts of 36 preselected chemical substructures plus molecular weight. Two of the models, based on linear and nonlinear regressions, calculate the probability of rapid biodegradation and can be used to classify compounds as rapidly or not rapidly biodegradable. The training set for these models consisted of qualitative summary evaluations of all available experimental data on biodegradability for 295 compounds. The other two models allow semi-quantitative prediction of primary and ultimate biodegradation rates using multiple linear regression. The training set for these models consisted of estimates of primary and ultimate biodegradation rates for 200 compounds, gathered in a survey of 17 biodegradation experts. The two probability models correctly classified 90% of the compounds in their training set, whereas the two survey models calculated biodegradation rates for the survey compounds with R2 = 0.7. These four models are intended for use in chemical screening and in setting priorities for further review. - GLP compliance:
- no
- Remarks on result:
- other: Biowin2 (Non-Linear Model Prediction): Biodegrades Fast (probability: 0.74); Biowin3 (Ultimate Biodegradation Timeframe): Weeks (value: 2.8)
- Details on results:
- - For detailed results, see section any other information on results incl. tables
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- other: not potentially persistent according to the screening criteria
- Conclusions:
- In water, BMH hydrolyses into two compounds, being 3-Hydroxy-2 -naphthoic acid, hydrazine (HNH; CAS no. 5341-58-2) and Methyl isobutyl ketone (MIBK; CAS no. 108-10-1), with a DT50 of 28 hours under environmentally relevant conditions. The biodegradation in water of HNH has been predicted with the BIOWIN program (version 4.10). Based on the results from the predictions with Biowin 2 and Biowin 3, HNH is not potentially persistent according to the screening criteria.
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction) : Biodegrades Fast
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic alcohol [-OH] | 0.1158 | 0.1158
MolWt| * | Molecular Weight Parameter | | -0.0963
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1(Linear Biodeg Probability) | | 0.7671
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic alcohol [-OH] | 0.9086 | 0.9086
MolWt| * | Molecular Weight Parameter | | -2.8714
============+============================================+=========+=========
RESULT | Biowin2(Non-Linear Biodeg Probability) | | 0.7400
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic alcohol [-OH] | 0.0564 | 0.0564
MolWt| * | Molecular Weight Parameter | | -0.4469
Const| * | Equation Constant | | 3.1992
============+============================================+=========+=========
RESULT | Biowin3(Survey Model - Ultimate Biodeg) | | 2.8087
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic alcohol [-OH] | 0.0397 | 0.0397
MolWt| * | Molecular Weight Parameter | | -0.2917
Const| * | Equation Constant | | 3.8477
============+============================================+=========+=========
RESULT | Biowin4(Survey Model - Primary Biodeg) | | 3.5957
============+============================================+=========+=========
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic alcohol [-OH] | 0.0642 | 0.0642
Frag | 6 | Aromatic-H | 0.0082 | 0.0493
Frag | 1 | Hydrazine [-N-NH-] | -0.3730 | -0.3730
MolWt| * | Molecular Weight Parameter | | -0.6016
Const| * | Equation Constant | | 0.7121
============+============================================+=========+=========
RESULT | Biowin5(MITI Linear Biodeg Probability) | |-0.1489
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic alcohol [-OH] | 0.4884 | 0.4884
Frag | 6 | Aromatic-H | 0.1201 | 0.7208
Frag | 1 | Hydrazine [-N-NH-] |-14.6593 |-14.6593
MolWt| * | Molecular Weight Parameter | | -5.8377
============+============================================+=========+=========
RESULT |Biowin6(MITI Non-Linear Biodeg Probability)| | 0.0000
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable
A Probability Less Than 0.5 indicates --> NOT Readily Degradable
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Aromatic alcohol [-OH] | 0.0807 | 0.0807
Frag | 6 | Aromatic-H | -0.0954 | -0.5726
Frag | 1 | Hydrazine [-N-NH-] | 0.0000 | 0.0000
Const| * | Equation Constant | | 0.8361
============+============================================+=========+=========
RESULT | Biowin7(Anaerobic Linear Biodeg Prob) | | 0.3442
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Ready Biodegradability Prediction: (YES or NO)
----------------------------------------------
Criteria for the YES or NO prediction: 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 application of Bayesian analysis to ready biodegradation data
(see Help). Biowin5 and 6 also predict ready biodegradability, but for
degradation in the OECD301C test only; using data from the Chemicals
Evaluation and Research Institute Japan (CERIJ) database.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- N/A
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The partition coefficient of the hydrolysis product is calculated with KOWWIN (version 1.67), part of EPI Suite. This model is considered reliable by OECD.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P. Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations.
The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation.
KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.
The KOWWIN training and validation datasets can be downloaded from the Internet at:
http://esc.syrres.com/interkow/KowwinData.htm
References:
Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92. - GLP compliance:
- no
- Type of method:
- other: QSAR (KOWWIN, version 1.67)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.16
- Temp.:
- 25 °C
- Remarks on result:
- other: Substance: MIBK (hydrolysis product)
- Conclusions:
- In water, BMH hydrolyses into two compounds, being 3-Hydroxy-2 -naphthoic acid, hydrazine (HNH; CAS no. 5341-58-2) and Methyl isobutyl ketone (MIBK; CAS no. 108-10-1), with a DT50 of 28 hours under environmentally relevant conditions (see IUCLID 5.1.2). The Kow of MIBK has been calculated with the KOWWIN program (version 1.67). The Log Kow is calculated to be 1.16
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 3 | -CH3 [aliphatic carbon] | 0.5473 | 1.6419
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911
Frag | 1 | -CH [aliphatic carbon] | 0.3614 | 0.3614
Frag | 1 | -C(=O)- [carbonyl, aliphatic attach] |-1.5586 | -1.5586
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 1.1648
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- N/A
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The partition coefficient of the hydrolysis product is calculated with KOWWIN (version 1.67), part of EPI Suite. This model is considered reliable by OECD.
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- KOWWIN (the Log Octanol-Water Partition Coefficient Program) estimates the logarithmic octanol-water partition coefficient (log P) of organic compounds. KOWWIN requires only a chemical structure to estimate a log P. Structures are entered into KOWWIN by SMILES (Simplified Molecular Input Line Entry System) notations.
The KOWWIN program and estimation methodology were developed at Syracuse Research Corporation.
KOWWIN uses a "fragment constant" methodology to predict log P. In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the log P estimate. KOWWIN’s methodology is known as an Atom/Fragment Contribution (AFC) method. Coefficients for individual fragments and groups were derived by multiple regression of 2447 reliably measured log P values. KOWWIN’s "reductionist" fragment constant methodology (i.e. derivation via multiple regression) differs from the "constructionist" fragment constant methodology of Hansch and Leo (1979) that is available in the CLOGP Program (Daylight, 1995). See the Meylan and Howard (1995) journal article for a more complete description of KOWWIN’s methodology.
The KOWWIN training and validation datasets can be downloaded from the Internet at:
http://esc.syrres.com/interkow/KowwinData.htm
References:
Hansch, C and Leo, A.J. 1979. Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979.
Daylight. 1995. CLOGP Program. Daylight Chemical Information Systems. Von Karman Ave., Irvine, CA 92715. (web-site as of March 2008: http://www.daylight.com/)
Meylan, W.M. and P.H. Howard. 1995. Atom/fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84: 83-92. - GLP compliance:
- no
- Type of method:
- other: QSAR (KOWWIN, version 1.67)
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.85
- Temp.:
- 25 °C
- Remarks on result:
- other: Substance: HNH (hydrolysis product)
- Conclusions:
- In water, BMH hydrolyses into two compounds, being 3-Hydroxy-2 -naphthoic acid, hydrazine (HNH; CAS no. 5341-58-2) and Methyl isobutyl ketone (MIBK; CAS no. 108-10-1), with a DT50 of 28 hours under environmentally relevant conditions. The Kow of HNH has been calculated with the KOWWIN program (version 1.67). The Log Kow is calculated to be 1.85.
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 1 | -NH2 [aliphatic attach] |-1.4148 | -1.4148
Frag | 1 | -NH- [aliphatic attach] |-1.4962 | -1.4962
Frag | 10 | Aromatic Carbon | 0.2940 | 2.9400
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802
Frag | 1 | -C(=O)N [aromatic attach] | 0.1599 | 0.1599
Factor| 1 | -NH-NH- structure correction | 1.1330 | 1.1330
Factor| 1 | Ortho-Hydroxy to misc. -C(=O)- correction | 0.7770 | 0.7770
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 1.8477
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 13 November 2000
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: Directive 92/69/EEC, A.8 (HPLC method) (EEC publ.no L383, Dec 1992)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- (1989)
- GLP compliance:
- yes
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.7
- Temp.:
- 20 °C
- pH:
- 6
- Remarks on result:
- other: major component
- Type:
- log Pow
- Partition coefficient:
- 0.6
- Temp.:
- 20 °C
- pH:
- 6
- Remarks on result:
- other: minor component
- Details on results:
- estimated log Pow based on Rekker Calculation method: 3.76
estimated pKa based on Perrin's Calculation method: acidic groups (phenol) 8.38, basic groups (ARCONHR) -1.92
Two peaks were observed in the chromatogram and it was assumed that the large peak derives from the major component of BMH whereas the small peak derives from a minor component in BMH. All test substance related peaks eluted well within 10 minutes.
The results of the Calculation method and the HPLC method are not in agreement. Since the HPLC method is a more accurate method than the Calculation method, the result of the HPLC method is reported as the partition coefficient (n-octanol/water), Pow, of BMH. - Conclusions:
- The HPLC method (with UV-detection) was used to determine the n-octanol/water partition coefficient of BMH. At 20.0 +/- 0.5°C , the Pow value for the major component in BMH is 48 (log Pow = 1.7) and for the minor component in BMH the Pow is 3.9 (log Pow = 0.6).
The t0 (the retention time of the unretarded component) was determined to be 0.866 minutes as a mean value of both measurements (i.e. 0.866 and 0.866 minutes).
Substance |
tr1 |
k’ |
log k’ |
log Pow |
Pow |
|
|
|
|
|
|
Reference substance |
|
|
|
|
|
|
|
|
|
|
|
Ethylmethylketone |
1.307 |
0.509 |
-0.293 |
0.3 |
|
Nitrobenzene |
2.074 |
1.395 |
0.145 |
1.9 |
|
Toluene |
3.453 |
2.987 |
0.475 |
2.7 |
|
Bromobenzene |
3.792 |
3.378 |
0.529 |
3.0 |
|
1,4-dichlorobenzene |
4.934 |
4.697 |
0.672 |
3.4 |
|
Biphenyl |
5.781 |
5.676 |
0.754 |
4.0 |
|
|
|
|
|
|
|
Test substance |
|
|
|
|
|
|
|
|
|
|
|
minor component |
1.410 |
0.628 |
-0.202 |
0.62 |
3.9 |
major component |
2.010 |
1.320 |
0.121 |
1.72 |
48 |
|
|
|
|
|
|
1 Mean value of the retention times of two chromatograms.
2 Interpolated from the regression line: log k’ = 0.297*log Pow- 0.378 (r=0.994, n = 6)
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- vapour pressure
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 27-29 November 2000
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.4 (Vapour Pressure)
- Version / remarks:
- Directive 92/69/EEC, A.4 (static technique) (EEC publ no. L383, Dec 1992)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 104 (Vapour Pressure Curve)
- Version / remarks:
- (1995)
- GLP compliance:
- yes
- Type of method:
- static method
- Test no.:
- #1
- Temp.:
- 37.55 °C
- Vapour pressure:
- 2.77 Pa
- Remarks on result:
- other: First vapour pressure
- Test no.:
- #2
- Temp.:
- 31.18 °C
- Vapour pressure:
- 1.33 Pa
- Remarks on result:
- other: Second vapour pressure
- Test no.:
- #3
- Temp.:
- 24.21 °C
- Vapour pressure:
- 0.56 Pa
- Remarks on result:
- other: third vapour pressure
- Key result
- Temp.:
- 20 °C
- Vapour pressure:
- 0.33 Pa
- Remarks on result:
- other: Estimated vapour pressure value at 20°C using the least squares method.
- Conclusions:
- The vapour pressure of BMH was determined using the static method at 20°C and was found to be: p (20°C) = 0.33 ± 0.02 Pa = (2.4 ± 0.2) x 10-3 mm Hg.
At the beginning of the test, the vapour pressure of the test substance decreased slightly every next measurement, due to the removal of volatile impurities. After measurement 17 this decrease became negligible and the vapour pressure was stable. So from that moment on, the collected data were used for the final result.
Measurement | Temperature [°C] |
mean vapour pressure [Pa] |
18 -27 | 37.55 | 2.77 +/- 0.15 |
30 -37 | 31.18 | 1.33 +/- 0.03 |
40 -52 | 24.21 | 0.56 +/- 0.01 |
The experimenatlly determined vapour pressure values were plotted against the reciprocal temperature [T-¹] (in Kelvin; see attached background information), taking into account the calculated error.
Fitting these data using a least squares method gives a value of 0.326 Pa with 0.017 Pa for 2sn-1(i.e. 2.5%) for the vapour pressure of the test substance at 20°C. The maximum deviation between the fit and the data points is always less than about 2%. Errors made in estimating the mean value per temperature series are up to 5.2%. So a value of 0.02 Pa (i.e. 6.1%) is a reasonable value for the uncertainty in the final result.
- Reason / purpose for cross-reference:
- reference to other study
Reference
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 6 November - 5 December 2000
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- other: Directive 92/69/EEC, A.6 (column elution method) (EEC publ. no L383, Dec 1992)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- (1995)
- GLP compliance:
- yes
- Type of method:
- column elution method
- Key result
- Water solubility:
- 4.37 mg/L
- Temp.:
- 20 °C
- pH:
- 8.4
- Details on results:
- Preliminary test:
- concentration in water sample after 3 times centrifugation: 0.178 mg/l
- extra peak observed in HPLC-UV at approximately 3.5 minutes -> most likely originating from a (soluble) impurity in BMH
Main test:
- no test substance related response observed in the chromatogram of samples from the 'blank' columns
- concentrations in samples taken at flow rate 24 ml/h: mean value column 1: 4.15 mg/L, mean value column 2: 4.13 mg/L
- concentrations in samples taken at flow rate 12 ml/h: mean value column 1: 4.64 mg/L, mean value column 2: 4.55 mg/L
- overall mean (both columns and both flow-rates): 4.37 mg/L
- extra peak observed in HPLC-UV of all loaded carrier material column samples at approximately 3.5 minutes -> most likely originating from a (soluble) impurity in BMH (the lower the flow rate the higher the response)
- pH in pooled water samples varied between 8.3 and 8.5 - Conclusions:
- Interpretation of results: slightly soluble (0.1-100 mg/L)
The column elution method was used to determine the water solubility of BMH at 20.0 ± 0.5°C as 4.37x10^-3 g/L.
Data source
Reference
- Reference Type:
- other company data
- Title:
- Unnamed
- Year:
- 2 019
- Report date:
- 2019
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Argumentation is provided for 'study scientifically not necessary / other information available', based on available physico-chemical, fate and ecotoxicological properties information and in agreement with column 2 of Regulation (EC) No 1907/2006 Annex IX section 9.4. Effects on terrestrial organsims.
- GLP compliance:
- no
Test material
- Details on test material:
- - Name of test material (as cited in study report): BMH
- Substance type: white crystal
- Physical state: solid
- Analytical purity: 99.8%
- Lot/batch No.: OG76
- Expiration date of the lot/batch: 05 December 2001
- Stability under test conditions: stability in water: no;
- Stability under storage conditions: stable
- Storage condition of test material: In the refrigerator, in the dark
Constituent 1
Sampling and analysis
- Analytical monitoring:
- not required
Test substrate
- Details on preparation and application of test substrate:
- not applicable - no test performed
Test organisms
- Test organisms (inoculum):
- soil
Study design
- Remarks:
- statement based on available physico-chemical, fate and ecotoxicological property information
Test conditions
- Details on test conditions:
- not applicable - no test performed
Results and discussion
Effect concentrations
- Key result
- Remarks on result:
- not measured/tested
- Details on results:
- The biodegradation in water of HNH and MIBK has been predicted with the Biowin program (version 4.10). Based on the results from the predictions with Biowin 2 and Biowin 3, HNH and MIBK are not potentially persistent according to the screening criteria. The logPOW values of BMH and the hydrolysis products are low ( logPOW : 1.16 to1.85) and thus they do not have a high potential to adsorb to soil. The latter is confirmed through the low calculated KOC values based on the experimentally determined log POW values. Taking into account that BMH is partially ionized under environmental relevant conditions, high potential to absorb to soil is unlikely. Based on rapid hydrolysis of BMH into two non- persistent hydrolysis products and low potential for adsorption of all three substances, they are not deemed to be persistent into the soil compartment.
Based on the activated sludge respiration inhibition test, the substance was concluded to show no toxicity towards activated sludge microorganisms at a concentration of 100 mg/L, it is most likely that also soil microorganisms will not be inhibited by the substance.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Taking into account the available information of the substance with regard to environmental relevance and exposure of the soil compartment, it is considered scientifically justified to waive testing of this substance for toxicity to soil microorganisms.
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.
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