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Reference
Endpoint:
adsorption / desorption
Remarks:
adsorption
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimated data generated using the EPI Suite model developed by the USEPA.
Qualifier:
according to guideline
Guideline:
other: Modeling database
Principles of method if other than guideline:
Prediction done using KOCWIN Program (v2.00)
GLP compliance:
not specified
Type of method:
other: MCI Method
Media:
soil
Specific details on test material used for the study:
- Name of test material : 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates
- Molecular formula : C26H34N8O8
- Molecular weight : 586.597 g/mol
- Smiles notation : CC(=O)O{-}.N{+}c1ccc(N=Nc2cccc(N=Nc3ccc(N{+}.O{-}C(C)=O)cc3N{+}.O{-}C(C)=O)c2)c(N{+}.O{-}C(C)=O)c1
- Substance type : Organic
- Physical state : Liquid
Radiolabelling:
not specified
Test temperature:
25 deg.C
Analytical monitoring:
not specified
Key result
Type:
Koc
Value:
331 000 L/kg
Temp.:
25 °C
Remarks on result:
other: Log Koc= 5.5198 (estimated by MCI method)
Transformation products:
not specified
Validity criteria fulfilled:
not specified
Conclusions:
The soil adsorption coefficient i.e Koc value of 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates was estimated to be 331000 L/kg (log Koc=5.5198) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Executive summary:

KOCWIN model of Estimation Programs Interface (2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates (CAS No. 84281 -74 -3). The soil adsorption coefficient i.e Koc value of 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates was estimated to be 331000 L/kg (log Koc=5.5198) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Description of key information

KOCWIN model of Estimation Programs Interface (2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates (CAS No. 84281 -74 -3). The soil adsorption coefficient i.e Koc value of 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates was estimated to be 331000 L/kg (log Koc=5.5198) by means of MCI method (at 25 deg C). This Koc value indicates that the substance 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

Key value for chemical safety assessment

Koc at 20 °C:
331 000

Additional information

Various predicted data for the target compound 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates (CAS No. 84281-74-3) and supporting weight of evidence study for its structurally and functionally similar read across substance were reviewed for the adsorption end point which are summarized as below:

 

In aprediction done using theKOCWIN Programof Estimation Programs Interface (2018) was used to predict the soil adsorption coefficient i.e Koc value of test chemical 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates (CAS No. 84281 -74 -3). The soil adsorption coefficient i.e Koc value of 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates was estimated to be 331000 L/kg (log Koc=5.5198) by means of MCI method (at 25 deg C).

 

In a supporting weight of evidence study from authoritative databases (HSDB, 2017) for the test item,adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of test chemical. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of test substance was estimated to be 66000 (Log Koc = 4.819).

 

For the test chemical,adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical (HSDB, 2017). The adsorption coefficient (Koc) value was calculated using a logKow of 7.5 and a regression derived equation. The adsorption coefficient (Koc) value of test substance was estimated to be 290000 (Log Koc = 5.462).

 

On the basis of above overall results for target chemical 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates (from modelling databases,2017), it can be concluded that the Koc value of test substance 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates was estimated to be 331000 L/kg (log Koc=5.5198), respectively, indicating that the test chemical 1,3-Benzenediamine, coupled with diazotized m-phenylenediamine, acetates has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.

 

[LogKoc: 5.5198]

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