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EC number: 207-395-0 | CAS number: 467-62-9
Endpoint summary
Administrative data
Description of key information
Adsorption / desorption
The Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 12.5, 46.4, 58.6, 60.1, 60.2, 60.3, 60.2, 59.3, 51.8 and 23.0 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc valuue ranges from 0 to 1.8 ± 1.0). This Koc value indicates that the test substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and therefore have moderate migration potential to groundwater.
Additional information
Adsorption / desorption
Various predicted data for the target compound 4,4',4''-Triaminotrityl alcohol (CAS No. 467-62-9) and supporting weight of evidence study for its read across substance were reviewed for the adsorption end point which are summarized as below:
The Soil Adsorption Coefficient i.e Koc value of test substance 4,4',4''-Triaminotrityl alcohol was estimated using Adsorption Coefficient module (v12.1.0.50374) program as Koc 1, 12.5, 46.4, 58.6, 60.1, 60.2, 60.3, 60.2, 59.3, 51.8 and 23.0 at pH range 0-4, 5, 6, 7, 8, 9, 10, 11, 12, 13 and 14, respectively (log Koc value ranges from 0 to 1.8 ± 1.0)(ACD (Advanced Chemistry Development)/I-Lab predictive module, 2017). This Koc value indicates that the test substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and therefore have moderate 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 4,4',4''-Triaminotrityl alcohol (CAS no. 467 -62 -9) was estimated. The adsorption coefficient (Koc) value of test substance 4,4',4''-Triaminotrityl alcohol was estimated to be 54.17 (Log Koc = 1.7337) at pH 5.5 and 107.43 (Log Koc = 2.0311) at pH 7.4, respectively. This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and sediment and therefore have moderate migration potential to groundwater.
Additional soil adsorption coefficient i.e Koc value of test chemical4,4',4''-Triaminotrityl alcohol (CAS No. 467 -62 -9)was estimated using the SciFinder database (American Chemical Society (ACS), 2017). The soil adsorption coefficient i.e Koc value of 4,4',4''-Triaminotrityl alcohol was estimated to be 1.0, 6.54, 24.2, 30.6 and 31.4 at pH 1-4, 5, 6, 7 and 8-10, respectively (log Koc value ranges from 0 to 1.496 ) (at 25 deg C). This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol has a negligible sorption to soil and sediment and therefore have rapid 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 4,4',4''-Triaminotrityl alcohol was estimated to be 107 L/kg (log Koc = 2.029).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance 4,4',4''-Triaminotrityl alcohol has a low sorption to soil and sediment and therefore have moderate migration potential to ground water.
In a supporting weight of evidence study from authoritative database (HSDB, 2017) for the read across chemical 4,4'-Diaminodiphenyl Ether (CAS no.101-80-4), adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical 4,4'-Diaminodiphenyl Ether. 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 4,4'-Diamino diphenyl Ether was estimated to be 450 (Log Koc = 2.653). This Koc value indicates that the substance 4,4'-Diaminodiphenyl Ether 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 4,4',4''-Triaminotrityl alcohol (from ACD labs,ChemSpider, SciFinder database and CompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance4,4',4''-Triaminotrityl alcoholranges from30.6–107indicating that the test chemical4,4',4''-Triaminotrityl alcoholhas a negligible to low sorption to soil and sediment and therefore have rapid to moderate migration potential to ground water.
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