Dodecanenitrile

Bioaccumulation: aquatic / sediment

Link to relevant study record(s)

Reference

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

Data is fom ACD lab prediction database

Qualifier:

according to guideline

Guideline:

other: Modelling database

Principles of method if other than guideline:

Prediction done using Bioconcentration factor (v12.1.0.50374).This particular module provides bioconcentration factor (BCF) values over the entire pH scale. Calculations are performed for both neutral and ionic species present at a given pH and utilize predicted values for LogP as well as pKa. The BCF and Koc values characterize the tendency for a compound to accumulate in aquatic organisms and soil respectively, putting these two values among the most important ones in the assessment of environmental fate of chemicals.

GLP compliance:

not specified

Specific details on test material used for the study:

- Name of test material (IUPAC name): Dodecanenitrile
- Molecular formula: C12H23N
- Molecular weight: 181.321 g/mole
- Smiles notation: C(CCCCCC)CCCCC#N
- InChl: 1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
- Substance type: Organic
- Physical state: colourless liquid

Radiolabelling:

not specified

Vehicle:

not specified

Test organisms (species):

other: aquatic organisms

Route of exposure:

aqueous

Test type:

not specified

Water / sediment media type:

natural water: freshwater

Reference substance (positive control):

not specified

Key result

Type:

BCF

Value:

2 940 dimensionless

Basis:

whole body w.w.

Calculation basis:

other: no data

Remarks on result:

other: BCF reported at pH range 1-14

Validity criteria fulfilled:

not specified

Conclusions:

Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale of the test substance Dodecanenitrile was estimated to be 2940.

Executive summary:

Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale (pH 0 -14) of the test substance Dodecanenitrile (CAS no. 2437 -25 -4) was estimated to be 2940. This value indicates that the test substance Dodecanenitrile was considered to be bioaccumulative in aquatic organisms.

Description of key information

Using Bio-concentration Factor (v12.1.0.50374) module Bio-concentration Factor over the entire pH scale (pH 0 -14) of the test substance Dodecanenitrile (CAS no. 2437 -25 -4) was estimated to be 2940. This value indicates that the test substance Dodecanenitrile was considered to be bioaccumulative in aquatic organisms.

Key value for chemical safety assessment

BCF (aquatic species):

2 940 dimensionless

Additional information

Experimental study and various predicted data for the target compound Dodecanenitrile (CAS No. 2437-25-4) were reviewed for the bioaccumulation end point which are summarized as below:

 

In a prediction done byUsing Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), the BCF over the entire pH scale (pH 0 -14) of the test substance Dodecanenitrile (CAS no. 2437 -25 -4) was estimated to be 2940.

 

In a supporting study from peer reviewed journal (K. Walsh et. al; 1994), bioaccumulation experiment in Austrocochlea constricta (gastropod mollusc) was carried out for evaluating the bioaccumulation potential of the test chemical Dodecanenitrile (CAS no. 2437-25-4). The gastropod mollusc Austrocochlea constricta was collected from four marine locations (i.e, Newcastle Harbour, Merewether, Swansea and Wangi, respectively) within the Newcastle region of New South Wales, Australia. The population densities of Austrocochlea and the associated distributions of shell banding pattern classes were recorded for each location. Midtidal pools at Merewether, Swansea, and Newcastle Harbour entrance and runnels at Wangi were selected from areas at approximately the same height above the low tide mark and in direct sunlight, and then divided into a grid of quadrats in which each quadrat was allocated a number. Population densities (number of individuals/quadrat) were randomly determined from at least 20 of the numbered quadrats and the size distribution of each population (height and width of the shell of each individual) recorded using Vernier callipers. Live individuals were transported to the laboratory within 1 h on two frozen Ice Paks TM . Whole organisms were snap frozen in the laboratory in liquid nitrogen for at least 1 min and placed in clean, acid-washed glass or polycarbonate vessels and freeze-dried, using a Dynavac FD5 Freeze Drier for 24 h. The dried tissues were separated from the shell, the dry weight of each organism recorded and both fractions ground separately, using a morter and pestle to yield a fine powder. The shell and soft tissue of each individual were stored in Eppendorf tubes at - 15°C prior to subsequent analyses. The test chemical was extracted from the soft tissue and the shell of the mollusc for analysis using atomic absorption spectroscopy (AAS) and gas chromatography-mass spectroscopy (GC-MS).Test chemical Dodecanenitrile was evaluated to bioaccumulate in the gastropod mollusc Austrocochlea constricta isolated from the test locations Merewether in the Newcastle region.

 

Bioconcentration Factor (BCF) of test chemical Dodecanenitrile (CAS no. 2437 -25 -4) was estimated using Chemspider database(ChemSpider, 2017). The bioconcentration factor of test substance Dodecanenitrile was estimated to be 4577.26 at both pH 5.5 and 7.4, respectively.

 

Another predicted data was estimated using SciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical Dodecanenitrile (CAS No. 2437 -25 -4). The bioconcentration factor (BCF) of Dodecanenitrile was estimated to be 2450 (at 25 deg C).

 

On the basis of above results for target chemical Dodecanenitrile (from peer reviewed journal, ACD lab database, ChemSpider and Scifinder,2017), it can be concluded that the BCF value of test substance Dodecanenitrile ranges from 2450 – 4577.26, which exceeds the bioconcentration threshold of 2000, indicating that the chemical Dodecanenitrile is expected to bioaccumulate in the food chain.