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EC number: 272-037-2 | CAS number: 68649-89-8
- 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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 limited documentation / justification
- Justification for type of information:
- Data is from OECD QSAR toolbox version.3.3 and QMRF report has been attached.
- Qualifier:
- according to guideline
- Guideline:
- other: prediction
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.3 with log kow as the primary discriptors.
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Name of the test material: Resin acids and Rosin acids, ammonium salts
- Regulatory name: Resin acids and Rosin acids, ammonium salts
- Molecular formula: Not specified
- Molecular weight: Not specified
- Substance type: Organic - Analytical monitoring:
- no
- Vehicle:
- no
- Test organisms (species):
- Daphnia magna
- Test type:
- static
- Water media type:
- freshwater
- Limit test:
- no
- Total exposure duration:
- 48 h
- Key result
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 197.148 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- other: Intoxication
- Remarks on result:
- other: not toxic
- Conclusions:
- Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 197.148 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
- Executive summary:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 197.148 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 9 nearest neighbours
Domain logical expression:Result: In Domain
(((((((((("a"
or "b" or "c" or "d" )
and ("e"
and (
not "f")
)
)
and ("g"
and (
not "h")
)
)
and ("i"
and (
not "j")
)
)
and ("k"
and (
not "l")
)
)
and ("m"
and (
not "n")
)
)
and ("o"
and (
not "p")
)
)
and "q" )
and "r" )
and ("s"
and "t" )
)
Domain
logical expression index: "a"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon OR Bridged-ring carbocycles OR Carbocyclic spiro rings OR
Carboxylic acid OR Cycloalkane OR Cycloalkene OR Fused saturated
carbocycles OR Isopropyl OR O-Alkyl hydroxylamine by Organic Functional
groups ONLY
Domain
logical expression index: "b"
Referential
boundary: The
target chemical should be classified as Alkane, branched with tertiary
carbon OR Bridged-ring carbocycles OR Carbocyclic spiro rings OR
Carboxylic acid OR Cycloalkane OR Fused saturated carbocycles OR
Isopropyl OR O-Alkyl hydroxylamine OR Overlapping groups by Organic
Functional groups (nested) ONLY
Domain
logical expression index: "c"
Referential
boundary: The
target chemical should be classified as Acid, aliphatic attach [-COOH]
OR Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic
Carbon [-CH2-] OR Aliphatic Carbon [-CH3] OR Amino acid, non-alpha
carbon type OR Amino acid, olefine non-alpha type OR Carbonyl,
aliphatic attach [-C(=O)-] OR Fused Aliphatic ring unit OR
Miscellaneous sulfide (=S) or oxide (=O) OR Nitrogen, hydrogen attach
{v+5} OR Olefinic carbon [=CH- or =C<] OR Oxygen or Sulfur, nitrogen
attach [-O- or -S-] OR Oxygen, nitrogen attach [-O-] OR Tertiary Carbon
by Organic functional groups (US EPA) ONLY
Domain
logical expression index: "d"
Referential
boundary: The
target chemical should be classified as Carbonic acid derivative OR
Carboxylic acid OR Carboxylic acid derivative by Organic functional
groups, Norbert Haider (checkmol) ONLY
Domain
logical expression index: "e"
Referential
boundary: The
target chemical should be classified as No alert found by DNA binding by
OASIS v.1.3
Domain
logical expression index: "f"
Referential
boundary: The
target chemical should be classified as AN2 OR AN2 >> Shiff base
formation after aldehyde release OR AN2 >> Shiff base formation after
aldehyde release >> Specific Acetate Esters OR SN1 OR SN1 >>
Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic
attack after carbenium ion formation >> Specific Acetate Esters OR SN2
OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR
SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >>
Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters
by DNA binding by OASIS v.1.3
Domain
logical expression index: "g"
Referential
boundary: The
target chemical should be classified as Not possible to classify
according to these rules by DPRA Cysteine peptide depletion
Domain
logical expression index: "h"
Referential
boundary: The
target chemical should be classified as High reactive OR High reactive
>> alpha,beta-carbonyl compounds with polarized multiple bonds OR High
reactive >> Isothiazolinone derivatives by DPRA Cysteine peptide
depletion
Domain
logical expression index: "i"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "j"
Referential
boundary: The
target chemical should be classified as Esters OR Esters,
Monothiophosphates OR Inorganic Compound by Aquatic toxicity
classification by ECOSAR
Domain
logical expression index: "k"
Referential
boundary: The
target chemical should be classified as Not Related to an Existing
ECOSAR Class by Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "l"
Referential
boundary: The
target chemical should be classified as SHOULD NOT BE PROFILED by
Aquatic toxicity classification by ECOSAR
Domain
logical expression index: "m"
Referential
boundary: The
target chemical should be classified as Aliphatic acid [-C(=O)-OH] AND
-C=CH [alkenyl hydrogen] AND Carbon with 4 single bonds & no hydrogens
AND -CH - [cyclic] AND -CH- [linear] AND -CH2- [cyclic] AND Four or
more fused cyclic rings AND Methyl [-CH3] AND Number of fused acyclic
rings AND Polycyclic -CH3 (4 fused rings or more) AND Quaternary amine
by Bioaccumulation - metabolism alerts
Domain
logical expression index: "n"
Referential
boundary: The
target chemical should be classified as -CH2- [linear] by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "o"
Referential
boundary: The
target chemical should be classified as Aliphatic acid [-C(=O)-OH] AND
-C=CH [alkenyl hydrogen] AND Carbon with 4 single bonds & no hydrogens
AND -CH - [cyclic] AND -CH- [linear] AND -CH2- [cyclic] AND Four or
more fused cyclic rings AND Methyl [-CH3] AND Number of fused acyclic
rings AND Polycyclic -CH3 (4 fused rings or more) AND Quaternary amine
by Bioaccumulation - metabolism alerts
Domain
logical expression index: "p"
Referential
boundary: The
target chemical should be classified as Unsubstituted Cycloalkane by
Bioaccumulation - metabolism alerts
Domain
logical expression index: "q"
Referential
boundary: The
target chemical should be classified as Moderate by Bioaccumulation -
metabolism half-lives ONLY
Domain
logical expression index: "r"
Similarity
boundary:Target:
HN(H)(H)OC(=O)C1C(C(O)=O)C2CC3C1(CCC1C3(C)CCCC1(C)C(O)=O)C=C2C(C)C
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization
Domain
logical expression index: "s"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= -0.465
Domain
logical expression index: "t"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.89
Description of key information
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 197.148 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Resin acids and Rosin acids, ammonium salts (CAS: 68649 -89-8) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 197.148 mg/L
Additional information
Following studies include the predicted data and experimental study for the target chemical and structurally similar read across to conclude the toxicity extent of Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) towards aquatic invertebrate is summarized as follows:
Based on the prediction done using the OECD QSAR toolbox version 3.3 with log kow as the primary descriptor and considering the closest read across substances, the toxicity on aquatic invertebrate predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 197.148 mg/l for Daphnia magna for 48 hrs duration. It can be concluded that the Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) is likely to be not toxic to aquatic invertebrate, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.
Similar estimation for the target chemical was done by using EPI suite, ECOSAR version 1.1, the LC50 value for short term toxicity to daphnia magna was predicted to be 1357.75 mg/l for Resin acids and Rosin acids, ammonium salts in 48 hrs. Based on the LC50 value, it can be concluded that the substance Resin acids and Rosin acids, ammonium salts as not toxic to aquatic invertebrate and thus can be considered“not classified”per the CLP criteria for aquatic environment.
Another estimation of EPI suite, ECOSAR version 1.1, the LC50 value for short term toxicity to Mysid was predicted to be 1914.49 mg/l for Resin acids and Rosin acids, ammonium salts in 48 hrs. Based on the LC50 value, it can be concluded that the substance Resin acids and Rosin acids, ammonium salts as not toxic to aquatic invertebrate and thus can be considered“not classified”per the CLP criteria for aquatic environment.
Further the above predicted data of target chemical is supported by the experimental data of structurally similar read across chemical Acetic acid (CAS: 64-19-7) from the publication Journal Water Pollution Control Federation 1965, which suggests that the Short-term toxicity to aquatic invertebrates test was carried out for 4.167 days under static condition to study the effects of Acetic acid on aquatic invertebrate.
The lethal concentration LC50 to 50% of Daphnia magna is 426 mg/l. mortality effect was measured during the test. It can be concluded from the value that the Acetic acid is not toxic to the aquatic invertebrate and can be considered as“not classified”as per classification for aquatic environment.
Thus based on the effect concentrations which is in the range 197.148 mg/l to 1914.49 mg/l give the conclusion that test substance Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8) was likely to be not toxic to aquatic invertebrate at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria.
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