Resin acids and Rosin acids, ammonium salts

Toxicity to aquatic algae and cyanobacteria

Link to relevant study record(s)

Reference

Endpoint:

toxicity to aquatic algae and cyanobacteria

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):

Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

72 h

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

185.95 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

Remarks on result:

other: not toxic

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 6 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 "n" )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and "s" )  and ("t" and "u" )  )

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 Radical OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds 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 No alert found by DNA binding by OECD

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Michael addition OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines by DNA binding by OECD

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Ester aminolysis OR Acylation >> Ester aminolysis >> Amides OR Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones by Protein binding by OASIS v1.3

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as > 100 days OR 1 to 10 days OR 10 to 100 days by Ultimate biodeg

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Class 5 (Not possible to classify according to these rules) by Acute aquatic toxicity classification by Verhaar (Modified) ONLY

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Reactive unspecified by Acute aquatic toxicity MOA by OASIS ONLY

Domain logical expression index: "o"

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: "p"

Referential boundary: The target chemical should be classified as Alkoxy Silanes OR Amides OR Esters OR Inorganic Compound OR Not classified OR Salt OR SHOULD NOT BE PROFILED by Aquatic toxicity classification by ECOSAR

Domain logical expression index: "q"

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: "r"

Referential boundary: The target chemical should be classified as Linear C4 terminal chain  [CCC-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "s"

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=10%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "t"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.947

Domain logical expression index: "u"

Parametric boundary:The target chemical should have a value of log Kow which is <= 3.76

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 algae predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 185.95 mg/l for Pseudokirchneriella subcapitata for 72 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 algae, 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 algae predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 185.95 mg/l for Pseudokirchneriella subcapitata for 72 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 algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

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 algae predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 185.95 mg/l for Pseudokirchneriella subcapitata for 72 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 algae, hence it can be considered to be “not classified” as per the CLP classification criteria for aquatic environment.

Key value for chemical safety assessment

EC50 for freshwater algae:

185.95 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 algae 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 algae predicted for Resin acids and Rosin acids, ammonium salts (CAS: 68649-89-8). Effect concentration i.e EC50 value estimated to be 185.95 mg/l for Pseudokirchneriella subcapitata for 72 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 algae, hence it can be considered to be“not classified”as per the CLP classification criteria for aquatic environment.

 

Another estimation for the target chemical was done by using EPI suite, ECOSAR version 1.1, the LC50 value for Toxicity to aquatic green algae was predicted to be 1093.31 mg/l for Resin acids and Rosin acids, ammonium salts in 48 hrs. Based on the EC50 value, it can be concluded that the substance Resin acids and Rosin acids, ammonium salts as not toxic to aquatic green algae and thus can be considered“not classified”per the CLP criteria for aquatic environment.

 

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 The journal of protozoology 1970, which suggests that the Toxicity to aquatic algae and cyanobacteria test was carried out for 15 mins to study the effects of Acetic acid on aquatic algae. The effective concentration EC100 to 100% of Euglena gracilis for Acetic acid is 720 mg/l. Growth rate was measured during the test. It can be concluded that the Acetic acid is not toxic to the aquatic algae and can be considered as“not classified’as per classification for aquatic environment.

Further it is assissted by the experimental data of structurally similar read across chemical Acetic acid (CAS: 64-19-7) from the ECOTOX database which indicates that the Toxicity to aquatic algae and cyanobacteria test was carried out for 24 hr to study the effects of Acetic acid in aquatic algae.

The effective concentration EC50 to 50% of Chlorococcales is 156 mg/l. Physiology (Assimilation efficiency) effect was measured during the test. It can be concluded for the value that the Acetic acid is not toxic to the aquatic environment and can be considered as“not classified”as per classification for aquatic environment.

 

Thus based on the effect concentrations which is in the range 156 mg/l to 1093.31 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 algae at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be“not classified”as per the CLP classification criteria.