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EC number: 279-349-8 | CAS number: 79916-07-7
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption:
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 3,7-bis(diethylamino)phenoxazin-5-ium acetate (CAS No. 79916 -07 -7) was estimated to be 1250 L/kg (Log Koc= 3.09). Thus based on the result it is concluded that the test substance 3,7-bis(diethylamino) phenoxazin-5-ium acetate has moderate sorption to soil and sediment and slow migration potential to ground water.
Additional information
Adsorption / desorption:
Predicted data for the target compound 3,7-bis(diethylamino)phenoxazin-5-ium acetate (CAS no.79916 -07 -7) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:
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 3,7-bis(diethylamino)phenoxazin-5-ium acetate (CAS No. 79916 -07 -7) was estimated to be 1250 L/kg (Log Koc= 3.09). Thus based on the result it is concluded that the test substance 3,7-bis(diethylamino) phenoxazin-5-ium acetate has moderate sorption to soil and sediment and slow migration potential to ground water.
In a supporting weight of evidence study from UERL lab, 2017 for the read across chemical 3',6'-bis(diethylamino)spiro[isobenzofuran- 1(3H),9'-[9H]xanthene]-3-one(CAS No.509-34-2) adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical. The adsorption coefficient Koc in soil and in sewage sludge 3',6'-bis(diethylamino)spiro[isobenzofuran- 1(3H),9'-[9H]xanthene]-3-one(CAS No.509-34-2) was determined by the Reverse Phase High Performance Liquid Chromatographic method according to OECD Guideline No. 121 for testing of Chemicals. The reference substances were chosen according to functional similarity with the test substance and calibration graph prepared. The reference substances were 4-methylaniline(p-Tolouidine), N-methylaniline, Aniline,Benzoic acid methylester, Xylene, Ethylbenzene, Toluene, Naphthalene having Koc value ranging from 1.8 to 2.75 The Log Koc value was found to be 2.682 ± 0.000at 25°C. This indicates that the substance has moderate sorption to soils and sedimen and slow migration potential to ground water.
Similarly in a supporting weight of evidence study for read across chemical 110-05-4 (from HSDB, 2017) adsorption study was conducted for estimating the adsorption coefficient (Koc) value of test chemical 2,2'-dioxybis(2-methylpropane). 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 2,2'-dioxybis(2-methylpropane) was estimated to be 720 (Log Koc = 2.85). This Koc value indicates that the substance 2,2'-dioxybis(2-methylpropane) has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
On the basis of above overall results for target chemical 3,7-bis(diethylamino)phenoxazin-5-ium acetate (CAS no.79916 -07 -7) (from Comtox,) and for its read across substance (from UERL lab, 2017), it can be concluded that the Koc value of test substance 3,7-bis(diethylamino)phenoxazin-5-ium acetate has a moderate sorption to soil and sediment and therefore have slow migration potential to ground water.
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