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EC number: 205-749-9 | CAS number: 149-91-7
- 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:
- 1. SOFTWARE
EPISuite
2. MODEL (incl. version number)
Biowin v4.10 groups 7 different models:
- 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
*: Model used for final conclusion, all others are indicative.
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
The chemical name was captured. It was recognized by the built-in database, which retrieved the CAS number and structure. These were checked and indeed correspond to the chemical being modelled.
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
• Defined endpoint:
BIOWIN estimates the probability of rapid aerobic and anaerobic biodegradation of an organic compound in the presence of mixed populations of environmental microorganisms. More information is available in Biowin help file.
• Unambiguous algorithm:
The estimation methodology is detailed in Biowin help file, including bibliographic references and several appendices. In summary: biodegradability estimates are based on fragment constants that were developed using multiple linear or non-linear regression analyses, depending on the model.
In accordance with ECHA Guidance and the Biowin help file, the criteria for an overall YES or NO prediction are as follows:
- If Biowin3 (ultimate survey model) result is “weeks” or faster (e.g. days or days to weeks) = 2.75 and Biowin5 (MITI linear model) = 0.5, then the prediction is YES (readily biodegradable).
- If this condition is not satisfied, the prediction is NO (not readily biodegradable).
• Defined domain of applicability:
The fragment domains are provided in Biowin help file for each specific model. They will be discussed in chapter IV below.
• Appropriate measures of goodness-of-fit and robustness and predictivity:
The regression performance and the classification performance are detailed in Biowin help file for each specific model.
Biowin 3: % correct predictions of degradation classification:
- 83.5% overall
- 93.5% for conclusion “fast” (value >2.5)
- 71.7% for conclusion “slow” (value =2.5)
Biowin 5: % correct predictions of degradation classification:
- 82.3% (training set) and 81.3% (validation set) overall
- 79.1% (training set) and 80.2% (validation set) for conclusion ”Readily degradable”
- 84.8% (training set) and 82.3% (validation set) for conclusion “Not readily degradable”
• Mechanistic interpretation:
Biodegradability assessment is based on molecular fragments with different biodegradation potentials, derived from the experimental training set.
5. APPLICABILITY DOMAIN
The below discussion is based on Biowin help file and aims to check that the substance falls within the model’s applicability domain. This discussion is limited to models Biowin 3 and 5, since the latter drive the overall “readily biodegradability prediction”.
• Descriptor, structural and mechanistic domains:
Biowin 3 and 5:
Biowin help file’s Appendix D which applies to both models, lists number of occurrences of each molecular fragment in the training set. The following fragments present in Gallic acid (GA) are all within fragment domains of training set molecules (TSM):
- Aromatic alcohol 3 in GA =3 per TSM present in 46 TSM
- Aromatic acid 1 in GA =2 per TSM present in 24 TSM
• Similarity with analogues in the training set:
Biowin 3:
Biowin help file’s Appendix F lists 200 training set chemicals. The 5 substances listed below are structurally related to Gallic acid and have been predicted as “fast” (value >2.5):
PRIM PRIM ULT ULT
OBS PRED OBS PRED
000078-59-1 Isophorone 3.71 3.4727 2.8 2.6591
000123-30-8 p-Aminophenol 3.9 3.6216 3.17 2.8794
000060-12-8 2-Phenylethanol 4.09 3.7373 3.52 3.0363
000492-38-6 Atropic acid 3.91 4.0244 3.2 3.2584
000104-15-4 p-Toluenesulfonic acid 3.52 3.5524 2.96 2.886
-------------------------------------------------------------------------------------
PRIM OBS: survey average of primary biodegradation by 17 experts
PRIM PRED: Primary biodegradation prediction by model
ULT OBS: survey average of ultimate biodegradation by 17 experts
ULT PRED: Ultimate biodegradation prediction by model
Biowin 5:
Biowin help file’s Appendix G lists 884 training set chemicals. The 3 substances listed below are structurally closely related to Gallic acid, have been assessed by experts as “biodegrades fast” (column “Bio”) based on experimental data and have been predicted as “readily biodegradable” (value >0.5) by linear and non-linear models (Biowin 5 and 6, resp.).
LINEAR NON-LIN
CAS BIO PRED PRED NAME
----------- --- ------- ------ ---------------------------------------
000069-72-7 1 0.7753 0.8757 Benzoic acid, 2-hydroxy-
000099-06-9 1 0.7753 0.8757 Benzoic acid, 3-hydroxy-
000099-96-7 1 0.7753 0.8757 Benzoic acid, 4-hydroxy-
--------------------------------------------------------------------------
BIO: Biodegradability evaluation; 0 = does not biodegrade fast, 1 = biodegrades fast
LINEAR PRED: Linear biodegradability value predicted by Biowin v4.00
NON-LIN PRED: Non-Linear biodegradability value predicted by Biowin v4.00
6. ADEQUACY OF THE RESULT
Biodegradation potential is used as follows in hazard and exposure assessments:
- It drives Aquatic chronic classification. For Gallic acid, no adequate chronic toxicity data are available, but this substance is of moderate Aquatic acute toxicity and is naturally present in tannins so aquatic chronic toxicity seems unlikely whatever the biodegradation potential.
- It drives PBT and vPvB assessments. For Gallic acid, the low octanol-water partition coefficient (0.7) is in itself sufficient to exclude any PBT or vPvB properties, so biodegradation potential is not critical.
- It impacts aquatic and soil exposure (PECs) when effluents are treated by a sewage treatment plant. However, no exposure and risk assessment is required below 10 tpa. In addition, the moderate aquatic toxicity, the low tonnage values and the identified uses would overall lead to no environmental risks whatever the biodegradation potential.
Therefore the prediction fits the purpose of classification and labelling as well as PBT/vPvB, exposure and risk assessments. - Qualifier:
- according to guideline
- Guideline:
- other: ECHA’s Practical guide : How to use and report (Q)SARs Version 3.1 – July 2016
- Principles of method if other than guideline:
- (Q)SAR prediction. For all details, see "Justification for type of information"
- GLP compliance:
- no
- Remarks:
- not applicable to (Q)SAR
- Oxygen conditions:
- aerobic/anaerobic
- Remarks:
- depends on model
- Key result
- Parameter:
- probability of ready biodegradability (QSAR/QSPR)
- Remarks on result:
- readily biodegradable based on QSAR/QSPR prediction
- Details on 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) : Readily Degradable
Biowin6 (MITI Non-Linear Model Prediction): Readily Degradable
Biowin7 (Anaerobic Model Prediction): Biodegrades Fast
Ready Biodegradability Prediction: YES - Validity criteria fulfilled:
- not applicable
- Remarks:
- not applicable to (Q)SAR. For applicability domain discussion, see "Justification for type of information"
- Interpretation of results:
- readily biodegradable
- Conclusions:
- Biowin v4.10 models 1 to 7 all predict Gallic acid to be readily biodegradable. Key models Biowin 3 and 5 lead to the overall conclusion “readily biodegradable”.
Gallic acid falls within Biowin 3 and 5 applicability domains as training sets include several related substances. The ready biodegradability prediction can therefore be considered as reliable with a high level of confidence. In addition, Gallic acid is a natural constituent of tannins so biodegradability is expectable.
Last, this prediction fits the purpose of classification and labelling as well as PBT/vPvB, exposure and risk assessments. - Endpoint:
- biodegradation in water: ready biodegradability
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- abstract
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- 3 methods: TOC removal, O2 consumption, HPLC analysis. 4-week exposure.
- GLP compliance:
- not specified
- Remarks:
- No information on GLP status in the summary
- Oxygen conditions:
- aerobic
- Inoculum or test system:
- activated sludge (adaptation not specified)
- Details on inoculum:
- Concentration of activated sludge : 30 mg/L
- Duration of test (contact time):
- 4 wk
- Initial conc.:
- 100 mg/L
- Parameter followed for biodegradation estimation:
- O2 consumption
- Parameter followed for biodegradation estimation:
- TOC removal
- Parameter followed for biodegradation estimation:
- test mat. analysis
- Remarks:
- HPLC
- Reference substance:
- not specified
- Parameter:
- % degradation (O2 consumption)
- Value:
- >= 58 - <= 73
- Remarks on result:
- other: test with pH adjustment; unknown sampling time
- Parameter:
- % degradation (test mat. analysis)
- Value:
- 100
- Remarks on result:
- other: test with pH adjustment; HPLC; unknown sampling time
- Parameter:
- % degradation (O2 consumption)
- Value:
- 95
- Sampling time:
- 2 wk
- Remarks on result:
- other: test without pH adjustment
- Parameter:
- % degradation (TOC removal)
- Value:
- 97
- Sampling time:
- 2 wk
- Remarks on result:
- other: test without pH adjustment
- Parameter:
- % degradation (test mat. analysis)
- Value:
- 100
- Sampling time:
- 2 wk
- Remarks on result:
- other: test without pH adjustment; HPLC
- Results with reference substance:
- not specified
- Validity criteria fulfilled:
- not specified
- Interpretation of results:
- readily biodegradable
- Conclusions:
- The test item %biodegradation over 2 weeks ranged 58-100% when using 3 different follow-up methods (O2 consulptiopn, TOC removal, HPLC), with or without pH adjustment.
As 4 of the 5 results were >60% (the worst-case cut-off for all these follow-up methods), the test item is considered as readily biodegradable.
Referenceopen allclose all
Description of key information
- Biowin v4.10 models 1 to 7 all predict Gallic acid to be readily biodegradable. Key models Biowin 3 and 5 lead to the overall conclusion “readily biodegradable”. Gallic acid falls within Biowin 3 and 5 applicability domains as training sets include several related substances. The ready biodegradability prediction can therefore be considered as reliable with a high level of confidence. In addition, Gallic acid is a natural constituent of tannins so biodegradability is expectable. Last, this prediction fits the purpose of classification and labelling as well as PBT/vPvB, exposure and risk assessments.
- The test item %biodegradation over 2 weeks ranged 58-100% when using 3 different follow-up methods (O2 consulptiopn, TOC removal, HPLC), with or without pH adjustment. As 4 of the 5 results were >60% (the worst-case cut-off for all these follow-up methods), the test item is considered as readily biodegradable.
Based on QSAR and experimental study, gallic acid is considered as readily biodegradable:
Key value for chemical safety assessment
- Biodegradation in water:
- readily biodegradable
Additional information
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.