2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol

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)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: as mentioned below

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.3

GLP compliance:

not specified

Analytical monitoring:

not specified

Vehicle:

not specified

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.:

0.702 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

other: Population

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" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Alcohol AND Alkane, branched with tertiary carbon AND Alkene AND Allyl AND Cycloalkene AND Terpenes by Organic Functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Alcohol AND Hydroxy compound by Organic functional groups, Norbert Haider (checkmol)

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 Hydroxy, aliphatic attach [-OH] 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 Alkane, branched with tertiary carbon AND Allyl AND Cycloalkene AND Overlapping groups AND Terpenes by Organic Functional groups (nested)

Domain logical expression index: "e"

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: "f"

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: "g"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.59

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is <= 6.46

Validity criteria fulfilled:

not specified

Conclusions:

The median Effective concentration (EC50) value for 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- on Desmodesmus subspicatus in a 72 hour study was estimated to be 0.702 mg/L on the basis of effects on population.

Executive summary:

72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (CAS no.28219 -60 -5) and the result were predicted. The study was based on the effects of the test compound on Desmodesmus subspicatus in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound 2-Buten-1-ol, 2-methyl-4-(2,2,3 -

trimethyl-3 -cyclopenten-1 -yl)- (CAS no. 28219 -60 -5) was estimated to be 0.702 mg/l on the basis of effects on population. Thus, based on this value,

it can be concluded that the test chemical can be considered astoxic to aquatic organismsand thus can be classified as aquatic acute category 1 as per the CLP criteria.

Description of key information

72 hrs aquatic toxicity study was predicted (SSS QSAR Prediction model, 2016) to assess toxic effects of the test compound 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (CAS no.28219 -60 -5) and the result were predicted. The study was based on the effects of the test compound on Desmodesmus subspicatus in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound 2-Buten-1-ol, 2-methyl-4-(2,2,3 - trimethyl-3 -cyclopenten-1 -yl)- (CAS no. 28219 -60 -5) was estimated to be 0.702 mg/l on the basis of effects on population.

Key value for chemical safety assessment

EC50 for freshwater algae:

0.702 mg/L

Additional information

Various predicted data for the test chemical2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-(CAS No. 28219-60-5)were reviewed to summarize the following information:

 

72 hrs aquatic toxicity study was predicted (SSS QSAR Prediction model, 2016) to assess toxic effects of the test compound 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- (CAS no.28219 -60 -5) and the result were predicted. The study was based on the effects of the test compound on Desmodesmus subspicatus in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the test compound 2-Buten-1-ol, 2-methyl-4-(2,2,3 - trimethyl-3 -cyclopenten-1 -yl)- (CAS no. 28219 -60 -5) was estimated to be 0.702 mg/l on the basis of effects on population.

 

Based on the QSAR prediction done using the EPI Suite ECOSAR version 1.10 (EPI Suite, 2016), the 96 hours EC50 was estimated to be 0.995 mg/l on green algae for substance 2-Buten-1-ol, 2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)- with growth inhibition effects.

 

Based on the overall reported results for target substance, it can be concluded that the substance 2-Buten-1-ol,2-methyl-4-(2,2,3-trimethyl-3

-cyclopenten-1-yl)-can be considered as toxic to aquatic organisms and thus can be classified as aquatic acute category 1 as per the CLP criteria.