Butane-1,2,3,4-tetracarboxylic acid

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: estimation

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:

not specified

Specific details on test material used for the study:

-Name of test material: Butane-1,2,3,4-tetracarboxylic acid-Molecular formula: C8H10O8-Molecular weight: 234.160 g/mol-Smiles notation : C(C(C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O- InChl (if other than submission substance): InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)- Substance type: Organic-Physical Appearance: Solid

Test organisms (species):

Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)

Test type:

static

Water media type:

freshwater

Total exposure duration:

72 h

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

173.17 mg/L

Nominal / measured:

estimated

Conc. based on:

test mat.

Basis for effect:

growth rate

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 7 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 "j" )  and ("k" and ( not "l") )  )  and "m" )  and "n" )  and ("o" and "p" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Carboxylic acid by Organic Functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Carboxylic acid by Organic Functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Acid, aliphatic attach [-COOH] AND Alcohol, olefinic attach [-OH] AND Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Carbonyl, aliphatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Multi alcohol  AND Olefinic carbon [=CH- or =C<] AND Tertiary Carbon by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Carbonic acid derivative AND Carboxylic acid AND Carboxylic acid derivative by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Benzylamines-Acylation OR Michael addition OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes OR Schiff base formers OR Schiff base formers >> Chemicals Activated by P450 to Glyoxal  OR Schiff base formers >> Chemicals Activated by P450 to Glyoxal  >> Ethanolamines (including morpholine) OR Schiff base formers >> Chemicals Activated by P450 to Glyoxal  >> Ethylenediamines (including piperazine) OR SN1 OR SN1 >> Iminium Ion Formation OR SN1 >> Iminium Ion Formation >> Aliphatic tertiary amines OR SN1 >> Nitrenium Ion formation OR SN1 >> Nitrenium Ion formation >> Tertiary aromatic amine by DNA binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Non binder, non cyclic structure by Estrogen Receptor Binding

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group OR Strong binder, OH group OR Weak binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "i"

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: "j"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives ONLY

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Alkaline Earth by Groups of elements

Domain logical expression index: "m"

Similarity boundary:Target: OC(=O)CC(C(CC(O)=O)C(O)=O)C(O)=O
Threshold=60%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "n"

Similarity boundary:Target: OC(=O)CC(C(CC(O)=O)C(O)=O)C(O)=O
Threshold=20%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "o"

Parametric boundary:The target chemical should have a value of log Kow which is >= -3.18

Domain logical expression index: "p"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.384

Validity criteria fulfilled:

not specified

Conclusions:

Using QSAR Toolbox version 3.3 with log kow as the primary discriptors the EC50 value of Desmodesmus subspicatus for Butane-1,2,3,4-tetracarboxylic acid is estimated to be 173.17 mg/L.On the basis of estimated result it can concluded that the Butane-1,2,3,4-tetracarboxylic acid is not toxic to Desmodesmus subspicatus.

Executive summary:

Using QSAR Toolbox version 3.3 with log kow as the primary discriptors the EC50 value of Desmodesmus subspicatus for Butane-1,2,3,4-tetracarboxylic acid is estimated to be 173.17 mg/L.

Based on the estimated results, Butane-1,2,3,4-tetracarboxylic acid can be concluded not to aquatic algae and can be classified under the category “Not Classified” as per CLP regulation.

Description of key information

Using QSAR Toolbox version 3.3 with log kow as the primary discriptors the EC50 value of Desmodesmus subspicatus for Butane-1,2,3,4-tetracarboxylic acid is estimated to be 173.17 mg/L.

Based on the estimated results, Butane-1,2,3,4-tetracarboxylic acid can be concluded not to aquatic algae and can be classified under the category “Not Classified” as per CLP regulation

Key value for chemical safety assessment

EC50 for freshwater algae:

173.17 mg/L

Additional information

Five studies including predicted data from validated tools and experimental data from for toxicity to aquatic algae endpoint of test chemical Butane-1,2,3,4-tetracarboxylic acid(Cas no. 1703-58-8) with relevant read across which is close to target using log Kow as primary descriptor were

summarised as follows:

 

Using QSAR Toolbox version 3.3 with log kow as the primary discriptors the EC50 value of Desmodesmus subspicatus for Butane-1,2,3,4-tetracarboxylic acid is estimated to be 173.17 mg/L.

Based on the estimated results, Butane-1,2,3,4-tetracarboxylic acid can be concluded not to aquatic algae and can be classified under the category“Not Classified”as per CLP regulation

 

Similar prediction by EPI suite, ECOSAR version 1.1the 96 hours EC50 was estimated to be 187000 mg/l on algae for Butane-1,2,3,4-tetracarboxylic acid with growth inhibition effects.

 

 

Another prediction Using Battery algorithm model of Danish QSAR Short-term toxicity to Pseudokirchneriella subcapitata for Butane-1,2,3,4-tetracarboxylic acid estimated to be EC50 1269.002 mg/L at 72 hrs.

 

Above predicted results of target assist by experimental result of read across chemical Edetic acid(Cas no:60-00-4) from peer reviewed journalArchives of Environmental Contamination and Toxicology 2009, In Toxicity to aquatic algae test Isochrysis galbana exposed to Edetic acid for 5 mins duration to study the effects, since no observable effects at a concentration were observed. No observable effect concentration (NOEC) for Isochrysis galbana is 240 mg/L at 5 mins.

 

One another read across (1,2,3-Propanetricarboxylic acid, 2-hydroxy-, hydrate (1:1)(Cas no.5949-29-1) fromDeutsche gewässerkundliche Mitteilungen,1991 Toxicity test on algae for 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, hydrate (1:1) was carried out to study the Physiology (Assimilation efficiency) effects of Chlorococcales when it is exposed for 24 hrs under static condition.

Effective concentration to 10% of Chlorococcales is 1000 mg/L at 24 hrs at which Physiology (Assimilation efficiency) effects were measured. No significant effects were observed..

 

Thus based on the all available effect concentrations which is in the range of 173.17mg/l to 187000mg/l for target and read across chemicals which come to the conclusion that test substance Butane-1,2,3,4-tetracarboxylic acid (Cas no. 1703-58-8) was likely to be non-toxic to aquatic algae as it not exceed the classification criteria, hence it can be considered to be not classified as per the CLP regulation.