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EC number: 211-443-6 | CAS number: 645-45-4
Endpoint summary
Administrative data
Description of key information
Biodegradation in water
Biodegradability of 3-phenylpropanoyl chloride (CAS no. 645 -45 -4) is predicted using OECD QSAR toolbox version 3.3 (2017) with logKow as the primary descriptor. Test substance undergoes 16.92% degradation by BOD in 28 days. Thus, based on percentage degradation, the chemical 3-phenylpropanoyl chloride was estimated to be not readily biodegradable in water.
Biodegradation in water and sediment
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 3-phenylpropanoyl chloride (CAS No. 645 -45 -4). If released in to the environment, 28.8% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 3-phenylpropanoyl chloride in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of 3-phenylpropanoyl chloride in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.119%), indicates that 3-phenylpropanoyl chloride is not persistent in sediment.
Biodegradation in soil
The half-life period of 3-phenylpropanoyl chloride (CAS No. 645 -45 -4) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 67.5% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 3-phenylpropanoyl chloride in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 3-phenylpropanoyl chloride, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.
Bioaccumulation: aquatic / sediment
BCFBAF model (v3.01) of Estimation Programs Interface (EPI Suite, 2017) prediction program was used to predict the bioconcentration factor (BCF) of test chemical 3-phenylpropanoyl chloride (CAS No. 645 -45 -4). The bioconcentration factor (BCF) of 3 -phenylpropanoyl chloride was estimated to be 6.402 L/kg whole body w.w (at 25 deg C) which does not exceed the bioconcentration threshold of 2000, indicating that the chemical 3-phenylpropanoyl chloride is not expected to bioaccumulate in the food chain.
Adsorption / desorption
KOCWIN model (v2.00) of Estimation Programs Interface (EPI Suite, 2017) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 3-phenylpropanoyl chloride (CAS No. 645 -45 -4). The soil adsorption coefficient i.e Koc value of 3-phenylpropanoyl chloride was estimated to be 56.44 L/kg (log Koc=1.7516) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-phenylpropanoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
Additional information
Biodegradation in water
Various predicted data for the target compound 3-phenylpropanoyl chloride(CAS No. 645-45-4) and supporting weight of evidence studies for its closest read across substance were reviewed for the biodegradation end point which are summarized as below:
In a prediction done by SSS (2017) using OECD QSAR toolbox version 3.3 with logKow as the primary descriptor, percentage biodegradability of test chemical 3-phenylpropanoyl chloride(CAS No. 645-45-4) was estimated.Test substance undergoes 16.92% degradation by BOD in 28 days. Thus, based on percentage degradation, the chemical 3-phenylpropanoyl chloride was estimated to be not readily biodegradable in water.
In another prediction using the Estimation Programs Interface Suite (EPI suite, 2017), the biodegradation potential of the test compound 3-phenylpropanoyl chloride(CAS No. 645-45-4) in the presence of mixed populations of environmental microorganisms was estimated.The biodegradability of the substance was calculated using seven different models such as Linear Model, Non-Linear Model, Ultimate Biodegradation Timeframe, Primary Biodegradation Timeframe, MITI Linear Model, MITI Non-Linear Model and Anaerobic Model (called as Biowin 1-7, respectively) of the BIOWIN v4.10 software. The results indicate that chemical 3-phenylpropanoyl chloride is expected to be not readily biodegradable.
In a supporting weight of evidence study from authoritative database (J-CHECK, 2017) for the read across chemical Ethylbenzene (CAS no. 100-41-4),the experiments were performed to test biodegradability of read across chemical ethylbenzene in water for 28 days by considering two parameters BOD and HPLC. The initial concentration of test chemical taken was 100mg/L and activated sludge of concentration 30 mg/L was used as inoculums for both parameters. 0% biodegradation was observed in both parameters. So it is concluded that the chemical ethylbenzene is not readily biodegradable.
Another experiment was performed to test biodegradability of read across chemical 4-benzylphenol (CAS no. 101-53-1) in water for 28 days by considering three parameters BOD, TOC and UV-VIS. The initial concentration of test chemical taken was 100mg/L and activated sludge of concentration 30 mg/L was used as inoculums for all parameters. 0%, 4 % and 2% biodegradation was observed in BOD, TOC and UV-VIS parameters respectively. So it is concluded that the chemical 4-benzylphenol is not readily biodegradable.
On the basis of above results for target chemical3-phenylpropanoyl chloride(from OECD QSAR toolbox version 3.3 and EPI suite, 2017) and for its read across substance (from authoritative database J-CHECK, 2017), it can be concluded that the test substance 3-phenylpropanoyl chloridecan be expected to be not readily biodegradable in nature.
Biodegradation in water and sediment
Estimation Programs Interface (EPI Suite, 2017) prediction model was run to predict the half-life in water and sediment for the test compound 3-phenylpropanoyl chloride (CAS No. 645 -45 -4). If released in to the environment, 28.8% of the chemical will partition into water according to the Mackay fugacity model level III and the half-life period of 3-phenylpropanoyl chloride in water is estimated to be 15 days (360 hrs). The half-life (15 days estimated by EPI suite) indicates that the chemical is not persistent in water and the exposure risk to aquatic animals is moderate to low whereas the half-life period of 3-phenylpropanoyl chloride in sediment is estimated to be 135 days (3240 hrs). However, as the percentage release of test chemical into the sediment is less than 1% (i.e, reported as 0.119%), indicates that 3-phenylpropanoyl chloride is not persistent in sediment.
Biodegradation in soil
The half-life period of 3-phenylpropanoyl chloride (CAS No. 645 -45 -4) in soil was estimated using Level III Fugacity Model by EPI Suite version 4.1 estimation database (EPI suite, 2017). If released into the environment, 67.5% of the chemical will partition into soil according to the Mackay fugacity model level III. The half-life period of 3-phenylpropanoyl chloride in soil is estimated to be 30 days (720 hrs). Based on this half-life value of 3-phenylpropanoyl chloride, it is concluded that the chemical is not persistent in the soil environment and the exposure risk to soil dwelling animals is moderate to low.
On the basis of available information, the test substance 3 -phenylpropanoyl chloride can be considered to be not readily biodegradable in nature.
Bioaccumulation: aquatic / sediment
Various predicted data for the target compound 3-phenylpropanoyl chloride(CAS No. 645-45-4) and the supporting weight of evidence studies for its read across substance were reviewed for the bioaccumulation end point which are summarized as below:
In a prediction done using the BCFBAF Program(v3.01) of Estimation Programs Interface (EPI Suite, 2017) the bioconcentration factor (BCF) of 3 -phenylpropanoyl chloride was estimated to be 6.402 L/kg whole body w.w (at 25 deg C).
In an another prediction done by using Bio-concentration Factor (v12.1.0.50374) module(Advanced Chemistry Development)/I-Lab predictive module, 2017), bio-concentration Factor over the entire pH scale (pH 0 -14) of the test substance 3-phenylpropanoyl chloride (CAS no. 645 -45 -4) was estimated to be 60.8.
Bioaccumulation test was conducted for estimating the bioconcentration factor (BCF) of test chemical 3-phenylpropanoyl chloride (CAS no. 645 -45 -4)(ChemSpider, 2017). The bioconcentration factor (BCF) of 3-phenylpropanoyl chloride was estimated to be 64.40 at pH 5.5 and 7.4, respectively.
Another predicted data was estimated usingSciFinder database (American Chemical Society (ACS), 2017) was used for predicting the bioconcentration factor (BCF) of test chemical 3-phenylpropanoyl chloride (CAS No. 645 -45 -4). The bioconcentration factor (BCF) of 3-phenylpropanoyl chloride was estimated to be 27.2 (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 3-phenylpropanoyl chloride was estimated to be 6.64 dimensionless . The predicted BCF result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-phenylpropanoyl chloride is non-bioaccumulative in nature.
In a supporting weight of evidence study for the read across chemical Benzyl acetate (CAS no. 140-11-4) from authoritative database (HSDB, 2017),the BCF value for chemical benzyl acetate (CAS 140-11-4) estimated by using a log Kow of 1.96 and a regression derived equation was 18 (log BCF of 1.25).
For the read across chemical Ethylbenzene (CAS no. 100-41-4), the BCF value for the read across chemical ethylbenzene( CAS 100-41-4) was 15 ( log BCF of 1.19) in Goldfish and it is very very less than 2000 so it is concluded that this test chemical is non bioaccumulative in aquatic organisms.
On the basis of above results for target chemical3-phenylpropanoyl chloride(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard, 2017) and for its read across substance from HSDB, it can be concluded that the BCF value of test substance 3-phenylpropanoyl chlorideranges from 6.402 – 64.40 which does not exceed the bioconcentration threshold of 2000, indicating that the chemical3-phenylpropanoyl chlorideis not expected to bioaccumulate in the food chain.
Adsorption / desorption
Various predicted data for the target compound 3-phenylpropanoyl chloride(CAS No. 645-45-4) and the supporting weight of evidence studies for its read across substance were reviewed for the adsorption end point which are summarized as below:
In a prediction done using theKOCWIN Program(v2.00) of Estimation Programs Interface (EPI Suite, 2017) the soil adsorption coefficient i.e Koc value of 3-phenylpropanoyl chloride was estimated to be 56.44 L/kg (log Koc=1.7516) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 3-phenylpropanoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
The Soil Adsorption Coefficient i.e Koc value of test substance 3-phenylpropanoyl chloride was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 658 (log Koc = 2.8 ± 1.0) at pH range 0-14 respectively(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 3-phenylpropanoyl chloride has a moderate sorption to soil and therefore have slow migration potential to groundwater.
In an another prediction done by using ChemSpider Database (2017),the Soil Adsorption Coefficient i.e Koc value of test substance 3-phenylpropanoyl chloride (CAS no. 645 -45 -4) was estimated. The adsorption coefficient (Koc) value of substance 3-phenylpropanoyl chloride was estimated to be 686.16 (log Koc = 2.836) at pH 5.5 and 7.4, respectively. This Koc value indicates that the substance 3-phenylpropanoyl chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to groundwater.
Additional soil adsorption coefficient i.e Koc value of test chemical3-phenylpropanoyl chloride (CAS No. 645 -45 -4)was estimated using the SciFinder database (American Chemical Society (ACS), 2017).The soil adsorption coefficient i.e Koc value of 3-phenylpropanoyl chloride was estimated to be 370 (log Koc = 2.568) (at 25 deg C). This Koc value indicates that the substance 3-phenylpropanoyl chloride has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
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 adsorption coefficient i.e KOC for test substance 3-phenylpropanoyl chloride (CAS no. 645 -45 -4) was estimated to be 57.4 L/kg (log Koc = 1.758) .The predicted KOC result based on the 5 OECD principles. Thus based on the result it is concluded that the test substance 3-phenylpropanoyl chloride has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
In a supporting weight of evidence study for the read across chemical Ethylbenzene (CAS no. 100-41-4) from authoritative database (HSDB, 2017),the Koc value for chemical ethylbenzene (CAS 100-41-4) is 257 and log Koc is 2.409. This Log Koc value suggests that ethylbenzene have low sorption to soil and sediment and moderate migration potential to ground water.
For the read across chemical Benzyl acetate (CAS no. 140-11-4), the Koc value for chemical benzyl acetate (CAS no. 140-11-4) estimated by using log Kow of 1.96 and regression derived equation was 180 and log Koc is 2.255. This log Koc value suggests that benzyl acetate is expected to have moderate mobility in soil and slow migration potential to groundwater.
On the basis of above overall results for target chemical3-phenylpropanoyl chloride(from EPI suite, ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance from HSDB, it can be concluded that the Koc value of test substance 3-phenylpropanoyl chloride ranges from 56.44 –686.16 indicating that the test chemical has a moderate to low sorption to soil and sediment and therefore have a slow to moderate migration potential to groundwater.
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