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Short-term toxicity to aquatic invertebrates

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Reference
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:
The supporting QMRF report has been attached
Qualifier:
according to
Guideline:
other: as mentioned below
Principles of method if other than guideline:
Prediction is done using QSAR Toolbox version 3.4 with log kow as the primary discriptors.
GLP compliance:
not specified
Specific details on test material used for the study:
- Name of test material (as cited in study report): butyl 12-acetoxyoctadec-9-enoate
- Molecular formula: C24 H44 O4
- Molecular weight: 396.6076 g/mol
- Substance type: Organic
- Smiles: CCCCCC[C@H](C\C=C/CCCCCCCC(=O)OCCCC)OC(=O)C
- InChI: 1S/C24H44O4/c1-4-6-8-15-18-23(28-22(3)25)19-16-13-11-9-10-12-14-17-20-24(26)27-21-7-5-2/h13,16,23H,4-12,14-15,17-21H2,1-3H3/b16-13-/t23-/m1/s1
- Physical state: Liquid
Test organisms (species):
Daphnia magna
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Hardness:
2.69 mmol/L
Test temperature:
20 °C
pH:
7.7 - 8.1
Dissolved oxygen:
7.6 - 9.3 mg/L
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
76.61 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
mobility

The prediction was based on dataset comprised from the following descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

(((((((((((("a" or "b" or "c" or "d" )  and ("e" and ( not "f") )  )  and "g" )  and ("h" and ( not "i") )  )  and "j" )  and ("k" and ( not "l") )  )  and ("m" and ( not "n") )  )  and ("o" and ( not "p") )  )  and ("q" and ( not "r") )  )  and "s" )  and "t" )  and ("u" and "v" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Acetoxy AND Alkene AND Allyl AND Carboxylic acid ester by Organic Functional groups

Domain logical expression index: "b"

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

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Carbonyl, aliphatic attach [-C(=O)-] AND Ester, aliphatic attach [-C(=O)O] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] 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 derivative AND Carboxylic acid ester by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

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: "f"

Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Activated haloarenes OR High reactive >> alpha,beta-carbonyl compounds with polarized multiple bonds OR High reactive >> Thiols OR Low reactive OR Low reactive >> Alicyclic ketones OR Low reactive >> N-substituted aromatic amides OR Moderate reactive OR Moderate reactive >> Glycidyl ether epoxides OR Moderate reactive >> Mono-methacrylic acid esters by DPRA Cysteine peptide depletion

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Not bioavailable by Lipinski Rule Oasis ONLY

Domain logical expression index: "h"

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

Domain logical expression index: "i"

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

Domain logical expression index: "j"

Similarity boundary:Target: CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)OC(C)=O
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as No alert found by Respiratory sensitisation

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation at a carbonyl with a leaving group OR Acylation >> Direct acylation at a carbonyl with a leaving group >> Phenyl acetates OR Pro-Michael Addition OR Pro-Michael Addition >> Pro-quinone and related OR Pro-Michael Addition >> Pro-quinone and related >> Phenylenediamines by Respiratory sensitisation

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as No alert found by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Acylation OR Acylation >> Direct acylation involving a leaving group OR Acylation >> Direct acylation involving a leaving group >> Carbamates  OR Acylation >> Ester aminolysis or thiolysis OR Acylation >> Ester aminolysis or thiolysis >> Activated aryl esters  OR Schiff base formation OR Schiff base formation >> Schiff base formation with carbonyl compounds OR Schiff base formation >> Schiff base formation with carbonyl compounds >> Aldehydes OR SN2 OR SN2 >> SN2 Reaction at a sp3 carbon atom OR SN2 >> SN2 Reaction at a sp3 carbon atom >> Activated alkyl esters and thioesters  by Protein binding alerts for skin sensitization by OASIS v1.4

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Keratinocyte gene expression

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as High gene expression OR High gene expression >> N-Acylamides by Keratinocyte gene expression

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as No alert found by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Azide and triazene groups OR H-acceptor-path3-H-acceptor OR Oxolane by in vivo mutagenicity (Micronucleus) alerts by ISS

Domain logical expression index: "s"

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

Domain logical expression index: "t"

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: "u"

Parametric boundary:The target chemical should have a value of log Kow which is >= 7.15

Domain logical expression index: "v"

Parametric boundary:The target chemical should have a value of log Kow which is <= 10.4

Validity criteria fulfilled:
not specified
Conclusions:
EC50 value was estimated to be 76.61 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.Based on the valuebutyl 12-acetoxyoctadec-9-enoatewas considered to be toxic to aquatic invertebrate but as it was readily biodegradable in nature hence,butyl 12-acetoxyoctadec-9-enoate (140-04-5)was considered to be not classified as per the CLP regulations.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was estimated for butyl 12-acetoxyoctadec-9-enoate (CAS: 140-04-5). EC50 value was estimated to be 76.61 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration. Based on the value butyl 12-acetoxyoctadec-9-enoate was considered to be toxic to aquatic invertebrate but as it was readily biodegradable in nature hence, butyl 12-acetoxyoctadec-9-enoate (140-04-5) was considered to be not classified as per the CLP regulations.

Description of key information

Based on the prediction done using the OECD QSAR toolbox version 3.4 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for butyl 12-acetoxyoctadec-9-enoate (CAS: 140-04-5). EC50 value was estimated to be 76.61 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.Based on the value butyl 12-acetoxyoctadec-9-enoate was considered to be toxic to aquatic invertebrate but as it was readily biodegradable in nature hence,butyl 12-acetoxyoctadec-9-enoate (140-04-5)was considered to be not classified as per the CLP regulations.

Key value for chemical safety assessment

EC50/LC50 for freshwater invertebrates:
76.61 mg/L

Additional information

Short term toxicity to aquatic invertebrates was summarizes with one predicted data and two experimental studies for read across which was 50-60 % structural similar are 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 five closest read across substances, the short term toxicity on aquatic invertebrates was predicted for butyl 12-acetoxyoctadec-9-enoate (CAS: 140-04-5). EC50 value was estimated to be 76.61 mg/L on the basis of mobility for Daphnia magna for 48 hrs duration.

Test was performed in Daphnia magna for 48 hrs in read across Bis(2-ethylhexyl) adipate (103-23-1) which is 50-60 % structural similar with target from J-check, 1999 according to OECD guideline 202. After 48 hrs, the EC 50 value for Bis(2-ethylhexyl) adipate (103-23-1) was determined to be >50 mg/l .

Thus, based on the above weight of evidences, from predictions and read across studies it is concluded that butyl 12-acetoxyoctadec-9-enoate (CAS: 140-04-5) can be considered to be toxic to aquatic invertebrates but as it was readily biodegradable in nature and hence can be considered to be not classified as per CLP regulation.