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EC number: 209-667-4 | CAS number: 589-98-0
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic/sediments:
Using BCFBAF Program (v3.00) model of EPI suite (2018) the estimated bio concentration factor (BCF) for 3-Octanol (CAS No. 589-98-0) is 29.48 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 3-Octanol is non bioaccumulative in food chain.
Additional information
Bioaccumulation: aquatic/sediments:
Various predicted data for the target compound 3-Octanol (CAS No. 589-98-0)and supporting weight of evidence study for its structurally similar read across chemical were reviewed for the bioaccumulation end point and their results are summarized as below:
The first predicted data study was done by using BCFBAF Program (v3.00) model of Estimation Program Interface (EPI suite 2018) the estimated bio concentration factor (BCF) for 3-Octanol (CAS No. 589-98-0) is 29.48 L/kg wet-wt at 25 deg. c which does not exceed the bioconcentration threshold of 2000. Therefore it is concluded that test chemical 3-Octanol is non bioaccumulative in food chain.
Next predicted data study was done by using Bio-concentration Factor (v12.1.0.50374) module of Advanced Chemistry Development/I-lab predictive module(2018) in this study Bio-concentration Factor at range pH 1-14 of the chemical 3-Octanol (CAS no.589 -98 -0) estimated to be 81.4 dimensionless.
Another predicted data study was done by using Scifinder database of American Chemical Society (ACS, 2017) in this study the Bioconcentration factor (BCF) of test substance 3-Octanol at pH 1-10 and temperature 25 °C was estimated to be 68.8 dimensionless. This BCF value at pH 1-10 and temperature 25 °C suggests that the test chemical 3-Octanol is non bioaccumulative in aquatic organisms.
Further, the Bioconcentration factor (BCF) for test chemical 3-Octanol (CAS No: 589-98-0) was predicted in aquatic organisms by Chemspider- ACD/PhysChem Suite of Royal Society of Chemistry (RSC, 2017) at pH 5.5 and pH 7.4. The Bioconcentration factor (BCF) of test substance 3-Octanol at pH 5.5 and pH 7.4 was estimated to be 75.54 dimensionless.
Next predicted data study was done from CompTox Chemistry Dashboard using OPERA (OPEn (quantitative) structure-activity Relationship Application) V1.02 model in which calculation based on PaDEL descriptors (calculate molecular descriptors and fingerprints of chemical) the bioaccumulation i.e BCF for test substance 3-Octanol (CAS no.589 -98 -0) was estimated to be 23.5 dimensionless . The predicted BCF result was based on the 5 OECD principles.
Sixth study was experimental study done from authoritative database (HSDB, 2017) in this study the BCF value of read across chemical 2-Octanol (CAS no. 123-96-6) estimated was 38 dimensionless by using log Kow of 2.90 and regression derived equation and it is far less than 2000 criteria. On the basis of calculated BCF value it is concluded that chemical 2-Octanol is non bioaccumulative.
Last study was also experimental study done from same authoritative database as mentioned above (HSDB, 2017) in this study the BCF value of read across chemical 2-Ethyl-1-hexanol (CAS no. 104-76-7) estimated was 30 dimensionless by using log Kow of 2.73 and regression derived equation and it is far less than 2000 criteria. On the basis of BCF value it is concluded that read across chemical 2-Ethyl-1-hexanol is non bioaccumulative.
On the basis of above results for target chemical 3-Octanol (CAS No. 589-98-0) (from EPI suite, ACD labs, Sci Finder database, Chemspider and CompTox Chemistry Dashboard 2017) and for its read across chemicals (From HSDB) it can be concluded that the BCF value of test substance3-Octanol (CAS No. 589-98-0) ranges from 29.48 to 81.4 dimensionless which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-Octanol (CAS No. 589-98-0) is expected to be non-bioaccumulative in the food chain.
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