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EC number: 284-557-7 | CAS number: 84929-79-3 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Styrax benzoin, Styracaceae.
- 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: ready biodegradability
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain and 'attached background material section' for methodology.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the biodegradation was estimated for the individual major components followed by the selection of a conservative estimate from all predicted output.
- GLP compliance:
- no
- Key result
- Parameter:
- other: Ready Biodegradability Prediction
- Remarks:
- EPISuite BioWin v 4.11
- Remarks on result:
- not readily biodegradable based on QSAR/QSPR prediction
- Remarks:
- Endpoint conclusion based on major constituents predictions
- Validity criteria fulfilled:
- not applicable
- Interpretation of results:
- not readily biodegradable
- Conclusions:
- Based on the BIOWIN v4.11 model estimation for major constituents, the test substance is predicted to be not readily biodegradable. The individual submodules (i.e., BioWin 2 and 3 or BioWin 3 and 6) however suggest that the major constituents of the test substance do not meet the persistence criteria as per Annex XIII criteria as set out in the REACH Technical Guidance Document Chapter R.11 (Table R.11—4).
- Executive summary:
The biodegradation potential of the test substance, Styrax benzoin extract was estimated using the BioWin v4.11 program of EPI Suite v4.11. BIOWIN contains seven separate models. This version (v4.11) designates the models as 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). Using SMILES of the major constitunets of the test substance as the input parameter, the biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending upon the model. Overall based on major constituent predictions, the Biowin 1 and Biowin 2 models both predicted 'biodegrades fast, Biowin3 and Biowin 4 predicted 'days-months' and 'days-weeks' respectively, Biowin 5 and Biowin 6 both predicted 'not readily biodegradable' and Biowin 7 predicted 'does not biodegrade fast'. As the criteria for overall 'yes' ready biodegradability prediction is based on the 'weeks' or faster and biodegradation probability of >=0.5 predictions by Biowin 3 and Biowin 5 respectively, the overall ready biodegradability prediction for the substance was 'No' (US EPA, 2019). The individual submodules (i.e., BioWin 2 and 3 or BioWin 3 and 6), however suggest that the major constituents of the test substance do not meet the persistence criteria as per Annex XIII criteria as set out in the REACH Technical Guidance Document Chapter R.11 (Table R.11—4). Overall, the prediction for the test substance is considered to be reliable, as it falls within of the applicability domain.
Reference
Results
Biodegradation - BIOWIN |
|||
Name |
SMILES |
BIOWIN v4.11 |
Domain evaluation |
p-Coumaryl cinnamate |
Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 |
Biowin1 (Linear Model Prediction): Biodegrade fast |
model 1: ID - MW and mol fragments |
Cinnamic acid |
C1=CC=C(C=C1)C=CC(=O)O |
Biowin1 (Linear Model Prediction): Biodegrade fast |
model 1: ID - MW and mol fragments |
Coniferyl cinnamate |
COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O |
Biowin1 (Linear Model Prediction): Biodegrade fast |
model 1: ID - MW and mol fragments |
SMILES : Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 | |||
CHEM : | |||
MOL FOR: C18 H16 O3 | |||
MOL WT : 280.33 | |||
--------------------------- 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) : Not Readily Degradable | |||
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable | |||
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast | |||
Ready Biodegradability Prediction: NO | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 31.06 | 697.7 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.1158 | 0.1158 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742 | ID | 3 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.1281 | 0.1281 | ID | 2 | |
MolWt| * | Molecular Weight Parameter | | -0.1335 | |||
Const| * | Equation Constant | | 0.7475 | |||
============+============================================+=========+========= | |||
RESULT | Biowin1 (Linear Biodeg Probability) | | 1.0322 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 31.06 | 697.7 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.9086 | 0.9086 | ID | 4 | |
Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795 | ID | 2 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 1.7991 | 1.7991 | ID | 2 | |
MolWt| * | Molecular Weight Parameter | | -3.9806 | |||
============+============================================+=========+========= | |||
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9970 | |||
============+============================================+=========+========= | |||
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 53.06 | 697.65 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.0564 | 0.0564 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402 | ID | 4 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0220 | 0.0220 | ID | 3 | |
MolWt| * | Molecular Weight Parameter | | -0.6195 | |||
Const| * | Equation Constant | | 3.1992 | |||
============+============================================+=========+========= | |||
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.7983 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | 53.06 | 697.65 | |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.0397 | 0.0397 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290 | ID | 4 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0049 | 0.0049 | ID | 3 | |
MolWt| * | Molecular Weight Parameter | | -0.4044 | |||
Const| * | Equation Constant | | 3.8477 | |||
============+============================================+=========+========= | |||
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7168 | |||
============+============================================+=========+========= | |||
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
(Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 30.02 | 959.2 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.0382 | 0.0382 | ID | 2 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.2319 | 0.2319 | ID | 3 | |
Frag | 9 | Aromatic-H | 0.0004 | 0.0036 | ID | 15 | |
Frag | 1 | -CH2- [linear] | 0.0255 | 0.0255 | ID | 51 | |
Frag | 4 | -C=CH [alkenyl hydrogen] | -0.0058 | -0.0233 | ID | 9 | |
MolWt| * | Molecular Weight Parameter | | -0.4421 | |||
Const| * | Equation Constant | | 0.5544 | |||
============+============================================+=========+========= | |||
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.3883 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 30.02 | 959.2 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.2723 | 0.2723 | ID | 2 | |
Frag | 1 | Ester [-C(=O)-O-C] | 1.5833 | 1.5833 | ID | 3 | |
Frag | 9 | Aromatic-H | 0.0342 | 0.3077 | ID | 15 | |
Frag | 1 | -CH2- [linear] | 0.2345 | 0.2345 | ID | 51 | |
Frag | 4 | -C=CH [alkenyl hydrogen] | -0.0921 | -0.3685 | ID | 9 | |
MolWt| * | Molecular Weight Parameter | | -4.8496 | |||
============+============================================+=========+========= | |||
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.2390 | |||
============+============================================+=========+========= | |||
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 46.07 | 885.46 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.0807 | 0.0807 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719 | ID | 3 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.2182 | 0.2182 | ID | 2 | |
Frag | 9 | Aromatic-H | -0.0954 | -0.8589 | ID | 13 | |
Frag | 1 | -CH2- [linear] | 0.0260 | 0.0260 | ID | 44 | |
Frag | 4 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.2941 | ID | 11 | |
Const| * | Equation Constant | | 0.8361 | |||
============+============================================+=========+========= | |||
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.1799 | |||
============+============================================+=========+========= | |||
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. | |||
SMILES : c1ccc(cc1)C=CC(=O)O | |||
CHEM : | |||
MOL FOR: C9 H8 O2 | |||
MOL WT : 148.16 | |||
--------------------------- BIOWIN v4.10 Results ---------------------------- | |||
Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
Biowin3 (Ultimate Biodegradation Timeframe): Days-Weeks | |||
Biowin4 (Primary Biodegradation Timeframe): Days | |||
Biowin5 (MITI Linear Model Prediction) : Readily Degradable | |||
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable | |||
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast | |||
Ready Biodegradability Prediction: YES | |||
MW | |||
------+-----+--------------------------------------------+---------+--------- | ID | 31.06 | 697.7 |
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | Mol Frag | ||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.0727 | 0.0727 | ID | 4 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.1281 | 0.1281 | ID | 2 | |
MolWt| * | Molecular Weight Parameter | | -0.0705 | |||
Const| * | Equation Constant | | 0.7475 | |||
============+============================================+=========+========= | |||
RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8778 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 31.06 | 697.7 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.6431 | 0.6431 | ID | 4 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 1.7991 | 1.7991 | ID | 2 | |
MolWt| * | Molecular Weight Parameter | | -2.1039 | |||
============+============================================+=========+========= | |||
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9660 | |||
============+============================================+=========+========= | |||
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 53.06 | 697.65 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3646 | 0.3646 | ID | 1 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0220 | 0.0220 | ID | 3 | |
MolWt| * | Molecular Weight Parameter | | -0.3274 | |||
Const| * | Equation Constant | | 3.1992 | |||
============+============================================+=========+========= | |||
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.2584 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 53.06 | 697.65 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3856 | 0.3856 | ID | 1 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0049 | 0.0049 | ID | 3 | |
MolWt| * | Molecular Weight Parameter | | -0.2138 | |||
Const| * | Equation Constant | | 3.8477 | |||
============+============================================+=========+========= | |||
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.0244 | |||
============+============================================+=========+========= | |||
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
(Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 30.02 | 959.2 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.3161 | 0.3161 | ID | 2 | |
Frag | 5 | Aromatic-H | 0.0004 | 0.0020 | ID | 15 | |
Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0058 | -0.0117 | ID | 9 | |
MolWt| * | Molecular Weight Parameter | | -0.2337 | |||
Const| * | Equation Constant | | 0.5544 | |||
============+============================================+=========+========= | |||
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.6272 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 30.02 | 959.2 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 2.0894 | 2.0894 | ID | 2 | |
Frag | 5 | Aromatic-H | 0.0342 | 0.1709 | ID | 15 | |
Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0921 | -0.1843 | ID | 9 | |
MolWt| * | Molecular Weight Parameter | | -2.5632 | |||
============+============================================+=========+========= | |||
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.7641 | |||
============+============================================+=========+========= | |||
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 46.07 | 885.46 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aliphatic acid [-C(=O)-OH] | 0.1868 | 0.1868 | ID | 3 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.2182 | 0.2182 | ID | 2 | |
Frag | 5 | Aromatic-H | -0.0954 | -0.4772 | ID | 13 | |
Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.1470 | ID | 11 | |
Const| * | Equation Constant | | 0.8361 | |||
============+============================================+=========+========= | |||
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.6168 | |||
============+============================================+=========+========= | |||
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. | |||
SMILES : COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O | |||
CHEM : | |||
MOL FOR: C19 H18 O4 | |||
MOL WT : 310.35 | |||
--------------------------- BIOWIN v4.10 Results ---------------------------- | |||
Biowin1 (Linear Model Prediction) : Biodegrades Fast | |||
Biowin2 (Non-Linear Model Prediction): Biodegrades Fast | |||
Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months | |||
Biowin4 (Primary Biodegradation Timeframe): Days | |||
Biowin5 (MITI Linear Model Prediction) : Not Readily Degradable | |||
Biowin6 (MITI Non-Linear Model Prediction): Not Readily Degradable | |||
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast | |||
Ready Biodegradability Prediction: NO | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 31.06 | 697.7 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.1158 | 0.1158 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.1742 | 0.1742 | ID | 3 | |
Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.1319 | 0.1319 | ID | 2 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.1281 | 0.1281 | ID | 2 | |
MolWt| * | Molecular Weight Parameter | | -0.1478 | |||
Const| * | Equation Constant | | 0.7475 | |||
============+============================================+=========+========= | |||
RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1498 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE | 31.06 | 697.7 | |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.9086 | 0.9086 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 4.0795 | 4.0795 | ID | 3 | |
Frag | 1 | Aromatic ether [-O-aromatic carbon] | 2.2483 | 2.2483 | ID | 2 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 1.7991 | 1.7991 | ID | 2 | |
MolWt| * | Molecular Weight Parameter | | -4.4070 | |||
============+============================================+=========+========= | |||
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.9995 | |||
============+============================================+=========+========= | |||
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast | |||
A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 53.06 | 697.65 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.0564 | 0.0564 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.1402 | 0.1402 | ID | 4 | |
Frag | 1 | Aromatic ether [-O-aromatic carbon] | -0.0581 | -0.0581 | ID | 1 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0220 | 0.0220 | ID | 3 | |
MolWt| * | Molecular Weight Parameter | | -0.6858 | |||
Const| * | Equation Constant | | 3.1992 | |||
============+============================================+=========+========= | |||
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.6738 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 53.06 | 697.65 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.0397 | 0.0397 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.2290 | 0.2290 | ID | 4 | |
Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.0771 | 0.0771 | ID | 1 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0049 | 0.0049 | ID | 3 | |
MolWt| * | Molecular Weight Parameter | | -0.4478 | |||
Const| * | Equation Constant | | 3.8477 | |||
============+============================================+=========+========= | |||
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7506 | |||
============+============================================+=========+========= | |||
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks | |||
(Primary & Ultimate) 2.00 -> months 1.00 -> longer | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 30.02 | 959.2 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.0382 | 0.0382 | ID | 2 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.2319 | 0.2319 | ID | 3 | |
Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.0809 | 0.0809 | ID | 2 | |
Frag | 8 | Aromatic-H | 0.0004 | 0.0032 | ID | 15 | |
Frag | 1 | Methyl [-CH3] | 0.0399 | 0.0399 | ID | 9 | |
Frag | 1 | -CH2- [linear] | 0.0255 | 0.0255 | ID | 51 | |
Frag | 4 | -C=CH [alkenyl hydrogen] | -0.0058 | -0.0233 | ID | 9 | |
MolWt| * | Molecular Weight Parameter | | -0.4894 | |||
Const| * | Equation Constant | | 0.5544 | |||
============+============================================+=========+========= | |||
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.4613 | |||
============+============================================+=========+========= | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 30.02 | 959.2 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.2723 | 0.2723 | ID | 2 | |
Frag | 1 | Ester [-C(=O)-O-C] | 1.5833 | 1.5833 | ID | 3 | |
Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.5183 | 0.5183 | ID | 2 | |
Frag | 8 | Aromatic-H | 0.0342 | 0.2735 | ID | 15 | |
Frag | 1 | Methyl [-CH3] | 0.2351 | 0.2351 | ID | 9 | |
Frag | 1 | -CH2- [linear] | 0.2345 | 0.2345 | ID | 51 | |
Frag | 4 | -C=CH [alkenyl hydrogen] | -0.0921 | -0.3685 | ID | 9 | |
MolWt| * | Molecular Weight Parameter | | -5.3691 | |||
============+============================================+=========+========= | |||
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.2772 | |||
============+============================================+=========+========= | |||
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable | |||
A Probability Less Than 0.5 indicates --> NOT Readily Degradable | |||
------+-----+--------------------------------------------+---------+--------- | MW | ||
TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE | ID | 46.07 | 885.46 |
------+-----+--------------------------------------------+---------+--------- | Mol Frag | ||
Frag | 1 | Aromatic alcohol [-OH] | 0.0807 | 0.0807 | ID | 3 | |
Frag | 1 | Ester [-C(=O)-O-C] | 0.1719 | 0.1719 | ID | 3 | |
Frag | 1 | Aromatic ether [-O-aromatic carbon] | 0.1780 | 0.1780 | ID | 2 | |
Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.2182 | 0.2182 | ID | 2 | |
Frag | 8 | Aromatic-H | -0.0954 | -0.7634 | ID | 13 | |
Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796 | ID | 4 | |
Frag | 1 | -CH2- [linear] | 0.0260 | 0.0260 | ID | 44 | |
Frag | 4 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.2941 | ID | 11 | |
Const| * | Equation Constant | | 0.8361 | |||
============+============================================+=========+========= | |||
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.3737 | |||
============+============================================+=========+========= | |||
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. |
Description of key information
Based on the results of the QSAR model prediction, the test substance is considered as not readily biodegradable.
Key value for chemical safety assessment
- Biodegradation in water:
- under test conditions no biodegradation observed
- Type of water:
- freshwater
Additional information
The biodegradation potential of the test substance,Styrax benzoin extractwas estimated using the BioWin v4.11 program of EPI Suite v4.11. BIOWIN contains seven separate models. This version (v4.11) designates the models as 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). Using SMILES of the major constitunets of the test substance as the input parameter, the biodegradability estimates are based upon fragment constants that were developed using multiple linear or non-linear regression analyses, depending upon the model. Overall based on major constituent predictions, the Biowin 1 and Biowin 2 models both predicted 'biodegrades fast, Biowin3 and Biowin 4 predicted 'days-months' and 'days-weeks' respectively, Biowin 5 and Biowin 6 both predicted 'not readily biodegradable' and Biowin 7 predicted 'does not biodegrade fast'. As the criteria for overall 'yes' ready biodegradability prediction is based on the 'weeks' or faster and biodegradation probability of >=0.5 predictions by Biowin 3 and Biowin 5 respectively, the overall ready biodegradability prediction for the substance was 'No' (US EPA, 2019). The individual submodules (i.e., BioWin 2 and 3 or BioWin 3 and 6), however suggest that the major constituents of the test substance do not meet the persistence criteria as per Annex XIII criteria as set out in the REACH Technical Guidance Document Chapter R.11 (Table R.11—4). Overall, theprediction for the test substance is considered to be reliable, as it falls within of the applicability domain.
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