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Ecotoxicological information

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
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:
not specified
Specific details on test material used for the study:
- Name of test material: Alcohols, C13-15
- IUPAC name: Alcohols, C13-15
- Molecular formula:C13H280 + C15H32O
- Molecular weight: 208.78 g/mole
- Substance type: Organic
- Physical state: Liquid
Analytical monitoring:
not specified
Vehicle:
not specified
Test organisms (species):
Pseudokirchneriella subcapitata (previous names: Raphidocelis subcapitata, Selenastrum capricornutum)
Test type:
static
Water media type:
freshwater
Total exposure duration:
72 h
Key result
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
214.2 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 7 nearest neighbours
Domain  logical expression:Result: Out of Domain

((((((((((((((("a" or "b" )  and ("c" and ( not "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 ( not "r") )  )  and ("s" and ( not "t") )  )  and ("u" and ( not "v") )  )  and ("w" and ( not "x") )  )  and ("y" and ( not "z") )  )  and "aa" )  and ("ab" and "ac" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Long chain alcohols by OECD HPV Chemical Categories

Domain logical expression index: "b"

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: "c"

Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.4

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation OR AN2 >> Schiff base formation by aldehyde formed after metabolic activation >> Geminal Polyhaloalkane Derivatives OR Non-covalent interaction OR Non-covalent interaction >> DNA intercalation OR Non-covalent interaction >> DNA intercalation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives 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 Radical >> Radical mechanism via ROS formation (indirect) OR Radical >> Radical mechanism via ROS formation (indirect) >> Geminal Polyhaloalkane Derivatives OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR SN1 >> Nucleophilic substitution after carbenium ion formation OR SN1 >> Nucleophilic substitution after carbenium ion formation >> Monohaloalkanes OR SN2 OR SN2 >> Acylation involving a leaving group after metabolic activation OR SN2 >> Acylation involving a leaving group after metabolic activation >> Geminal Polyhaloalkane Derivatives OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction OR SN2 >> Alkylation by epoxide metabolically formed after E2 reaction >> Monohaloalkanes OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon and Naphthalenediimide Derivatives OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom OR SN2 >> Alkylation, nucleophilic substitution at sp3-carbon atom >> Monohaloalkanes OR SN2 >> Direct acylation involving a leaving group OR SN2 >> Direct acylation involving a leaving group >> Acyl Halides OR SN2 >> DNA alkylation OR SN2 >> DNA alkylation >> Vicinal Dihaloalkanes OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) OR SN2 >> Internal SN2 reaction with aziridinium and/or cyclic sulfonium ion formation (enzymatic) >> Vicinal Dihaloalkanes OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation OR SN2 >> Nucleophilic substitution at sp3 carbon atom after thiol (glutathione) conjugation >> Geminal Polyhaloalkane Derivatives by DNA binding by OASIS v.1.4

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 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 >> Arenes OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones 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 >> Secondary aromatic amine OR SN2 OR SN2 >> SN2 at an sp3 Carbon atom OR SN2 >> SN2 at an sp3 Carbon atom >> Aliphatic halides by DNA binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Linear C4 terminal chain  [CCC-CH3] AND Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as N-Alkane (linear) ... < C22 OR Naphthalene OR Number of fused 6-carbon aromatic rings by Bioaccumulation - metabolism alerts

Domain logical expression index: "i"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Linear C4 terminal chain  [CCC-CH3] AND Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "j"

Referential boundary: The target chemical should be classified as Number of fused acyclic rings OR Polycyclic -CH3 (4 fused rings or more) OR Pyridine ring OR Unsubstituted Cycloalkane OR Unsubstituted phenyl group (C6H5-) by Bioaccumulation - metabolism alerts

Domain logical expression index: "k"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Linear C4 terminal chain  [CCC-CH3] AND Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "l"

Referential boundary: The target chemical should be classified as -C=CH  [alkenyl hydrogen] by Bioaccumulation - metabolism alerts

Domain logical expression index: "m"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Linear C4 terminal chain  [CCC-CH3] AND Methyl  [-CH3] by Bioaccumulation - metabolism alerts

Domain logical expression index: "n"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] by Bioaccumulation - metabolism alerts

Domain logical expression index: "o"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Methyl  [-CH3] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "p"

Referential boundary: The target chemical should be classified as -CH2-  [cyclic] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "q"

Referential boundary: The target chemical should be classified as Aliphatic alcohol  [-OH] AND -CH2-  [linear] AND Methyl  [-CH3] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "r"

Referential boundary: The target chemical should be classified as Fluorine  [-F] OR Ketone   [-C-C(=O)-C-] by Biodegradation fragments (BioWIN MITI)

Domain logical expression index: "s"

Referential boundary: The target chemical should be classified as Group 14 - Carbon C AND Group 16 - Oxygen O by Chemical elements

Domain logical expression index: "t"

Referential boundary: The target chemical should be classified as Group 15 - Nitrogen N OR Group 17 - Halogens Cl OR Group 17 - Halogens F,Cl,Br,I,At by Chemical elements

Domain logical expression index: "u"

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

Domain logical expression index: "v"

Referential boundary: The target chemical should be classified as Alkane, branched with tertiary carbon by Organic Functional groups

Domain logical expression index: "w"

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

Domain logical expression index: "x"

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

Domain logical expression index: "y"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Hydroxy, aliphatic attach [-OH] by Organic functional groups (US EPA)

Domain logical expression index: "z"

Referential boundary: The target chemical should be classified as Oxygen, two olefinic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "aa"

Similarity boundary:Target: CCCCCCCCCCCCCO
Threshold=40%,
Dice(Atom centered fragments)
Atom type; Count H attached; Hybridization

Domain logical expression index: "ab"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.52

Domain logical expression index: "ac"

Parametric boundary:The target chemical should have a value of log Kow which is <= 5.8

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 to aquatic algae was predicted Alcohols, C13-15 (CAS: 90604-31-2). EC50 growth rate value was estimated to be 214.20 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that Alcohols, C13-15 (CAS: 90604-31-2) was likely to be not toxic to aquatic algae.
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 to aquatic algae was predicted Alcohols, C13-15 (CAS: 90604-31-2). EC50 growth rate value was estimated to be 214.20 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that Alcohols, C13-15 (CAS: 90604-31-2) was likely to be not toxic to aquatic algae.

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 to aquatic algae was predicted Alcohols, C13-15 (CAS: 90604-31-2). EC50 growth rate value was estimated to be 214.20 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that Alcohols, C13-15 (CAS: 90604-31-2) was likely to be not toxic to aquatic algae.

Key value for chemical safety assessment

EC50 for freshwater algae:
214.2 mg/L

Additional information

Following studies of target chemical and structurally similar read across includes predicted data and experimental data to conclude the toxicity extent of Alcohols, C13-15 (CAS: 90604-31-2) 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 to aquatic algae was predicted Alcohols, C13-15 (CAS: 90604-31-2). EC50 growth rate value was estimated to be 214.20 mg/l for Pseudokirchneriella subcapitata for 72 hrs duration. It was concluded that Alcohols, C13-15 (CAS: 90604-31-2) was likely to be not toxic to aquatic algae.

The above predicted data of target chemical is supported by the experimental study of structurally similar read across Pentan-1-ol (CAS: 71-41-0) from the Dtsch. Gewaesserkd. Mitt. 1991, suggests that the Toxicity to aquatic algae and cyanobacteria test was carried out for 24 hr to study the effects of Pentan-1-ol on aquatic invertebrate. Effective concentration to 50% of Chlorococcales when exposed to Pentan-1-ol for 24 hr is 1100 mg/L. It can be concluded from the value that the Pentan-1-ol  is not toxic to the aquatic algae and can be considered as “not classified” as per the classification criteria for aquatic environment.

Thus based on the effect concentrations which is in the range 214.20 mg/L to1100 mg/lgive the conclusion that test substance Alcohols, C13-15 (CAS: 90604-31-2)is likely to be not toxic to aquatic environment at environmentally relevant concentrations and applying weight of evidence approach it can be considered to be “not classified” as per the CLP classification criteria.