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EC number: 200-115-8 | CAS number: 51-67-2
Endpoint summary
Administrative data
Description of key information
Bioaccumulation: aquatic / sediment
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 4-(2-aminoethyl) phenol (CAS No. 51 -67 -2). The bioconcentration factor (BCF) of 4-(2-aminoethyl) phenol was estimated to be 3.162 L/kg whole body w.w (at 25 deg C) which does not exceed the bio concentration threshold of 2000, indicating that the chemical 4-(2-aminoethyl) phenol is not expected to bioaccumulate in the food chain.
Additional information
Bioaccumulation: aquatic / sediment
Various predicted data for the target compound 4 -(2 -Aminoethyl)phenol (CAS No. 51 -67 -2) and supporting weight of evidence studies for its structurally similar read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In aprediction done using theBCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2018) was used to predict the bioconcentration factor (BCF) of test chemical 4-(2-aminoethyl) phenol (CAS No. 51 -67 -2). The bioconcentration factor (BCF) of 4-(2-aminoethyl) phenol was estimated to be 3.162 L/kg whole body w.w (at 25 deg C).
In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) moduleACD (Advanced Chemistry Development)/I-Lab predictive module, 2017), theBio-concentration Factor (BCF) over the entire pH scale of the test substance 4-(2-aminoethyl) phenol (CAS no. 51 -67 -2) was estimated to be 1.
Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 4-(2-aminoethyl) phenol (CAS No. 51 -67 -2). The bioconcentration factor (BCF) of 4-(2-aminoethyl) phenol was estimated to be 1 at pH range 1-10, respectively (at 25 deg C).
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 4-(2-aminoethyl) phenol was estimated to be 7.62 dimensionless . The predicted BCF result based on the 5 OECD principles.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 2-phenylethylamine (CAS no. 64-04-0),the bioaccumulation experiment was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical 2-phenylethylamine (CAS no. 64-04-0). The bioaccumulation factor (BCF) value was calculated using a logKow of 1.41 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of 2 -phenylethylamine was determined to be 2.4 dimensionless.
For the read across chemical p-cresol (CAS no. 106-44-5), bioaccumulation study was conducted for estimating the BCF (bioaccumulation factor) value of read across chemical p-cresol (HSDB, 2017). The bioaccumulation factor (BCF) value was calculated using a logKow of 1.94 and a regression-derived equation. The estimated BCF (bioaccumulation factor) value of p-cresol was determined to be 9.0 dimensionless.
On the basis of above results for target chemical 4-(2-Aminoethyl)phenol (from EPI suite, ACD labs,SciFinder database and CompTox Chemistry Dashboard, 2017) and for its read across substance (from authoritative database HSDB), it can be concluded that the BCF value of test substance 4-(2-Aminoethyl)phenol ranges from 1 – 7.62 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 4-(2-Aminoethyl)phenol is not expected to bioaccumulate in the food chain.
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