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Toxicity to aquatic algae and cyanobacteria

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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:
other: Predicted data
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 test material :1-[4-chloro-1-(4-fluorophenyl)butyl]-4-fluorobenzene
- Molecular formula): C16H15ClF2
- Molecular weight : 280.743 g/mol
- Smiles notation : c1(C(c2ccc(cc2)F)CCCCl)ccc(cc1)F
- InChl: 1S/C16H15ClF2/c17-11-1-2-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,1-2,11H2
- Substance type: Organic
- Physical state: Liquid
Analytical monitoring:
no
Vehicle:
no
Test organisms (species):
Scenedesmus sp.
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.:
115.98 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
other: Population
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 5 nearest neighbours
Domain  logical expression:Result: In Domain

((((((("a" or "b" or "c" or "d" )  and "e" )  and "f" )  and ("g" and ( not "h") )  )  and "i" )  and "j" )  and ("k" and "l" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 at an sp3 Carbon atom AND SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> Nucleophilic substitution at sp3 carbon atom AND SN2 >> Nucleophilic substitution at sp3 carbon atom >> Alkyl halides  by Protein binding by OASIS v1.4

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as SN2 AND SN2 >> SN2 reaction at sp3 carbon atom AND SN2 >> SN2 reaction at sp3 carbon atom >> Alkyl halides by Protein binding by OECD

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Class 1 (narcosis or baseline toxicity) by Acute aquatic toxicity classification by Verhaar (Modified)

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Does NOT Biodegrade Fast by Biodeg probability (Biowin 5) ONLY

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (Kb, pH 8)(Hydrowin) ONLY

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 17 - Halogens Cl AND Group 17 - Halogens F AND Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N by Chemical elements

Domain logical expression index: "i"

Similarity boundary:Target: Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "j"

Similarity boundary:Target: Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1
Threshold=30%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "k"

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

Domain logical expression index: "l"

Parametric boundary:The target chemical should have a value of log Kow which is <= 6.13

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 algae was predicted 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value was estimated to be 115.98 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was 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 algae was predicted 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value was estimated to be 115.98 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was 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 algae was predicted 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value was estimated to be 115.98 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was 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:
115.98 mg/L

Additional information

Following three studies of target chemical and read across chemical includes predicted data and experimental data to conclude the aquatic algae and cyanobacteria toxicity of 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) are summarized below:

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 algae was predicted 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7). Effect concentration i.e EC50 value was estimated to be 115.98 mg/l for Scenedesmus sp. for 72 hrs duration. It was concluded that the 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was 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.

The above predicted data is supported by the experimental data of read across 2-chloropropane (CAS: 75-29-6) from chemosphere 1994, indicates that The Effective concentration to 50% of Scenedesmus subspicatus is 870 g/mol. Considering Population changes effects, It can be concluded that the 2-chloropropane is not toxic to aquatic algae.

Similar experimental study available for another read across Bromocyclen (CAS: 1715-40-8), from Munch.Beitr.Abwasser-, Fisch.- Flussbiol. 1997 suggests that The Effective concentration EC50 to 50% of Scenedesmus Subspicatus (Green algae) at 72 his >100 mg/l. IT can be concluded from the value that the Bromocyclen is not toxic to the aquatic environment.

Thus based on the effect concentrations which is in the range > 100 mg/l to 870 mg/Lgive the conclusion that test substance 1,1'-(4-Chlorobutylidene)bis(4-fluorobenzene) (CAS: 3312-04-7) was likely to be not toxic to aquatic algae at environmentally relevant concentrations and can be considered to benot classifiedas per the CLP classification criteria.