Registration Dossier
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EC number: 280-898-0 | CAS number: 83803-79-6
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 N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen -1 -yl)methylene)cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate was estimated to be 127000 L/kg (log Koc = 5.103).The predicted KOC result based on the 5 OECD principles. This Koc value indicates that the substance N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino)naphthalen-1 -yl)methylene)cyclohexa-2,5 -dienylidene)-N-methylmeth anaminium acetate has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
Additional information
Adsorption / desorption
Predicted data for the target compoundN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate (CAS No 83803 -79 -6) and supporting study for its read across substance were reviewed for the adsorption end point which are summarized as below:
In a key study 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 N-(4 -((4 -(dimethylamino)phenyl)(4 -(phenylamino) naphthalen -1 -yl)methylene)cyclohexa-2,5 -dienylidene)-N-methylmethanaminium acetate (CAS No. 83803-79-6) was estimated to be 127000 L/kg (log Koc = 5.103).The predicted KOC result based on the 5 OECD principles.
In a supporting study from authoritative database (HSDB, 2017) for the read across chemical (4-(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium, chloride (CAS no. 548-62-9),adsorption experiment was conducted for estimating the adsorption coefficient (Koc) value of read across chemical (4 -(4,4'-Bis(dimethylamino)benzhydry lidene)cyclohexa-2,5 -dien-1 -ylidene)dimethylammonium, chloride. The adsorption coefficient (Koc) value was calculated using a structure estimation method based on molecular connectivity indices. The adsorption coefficient (Koc) value of substance (4-(4,4'-Bis(dimethylamino)benzhydrylidene)cyclohexa-2,5-dien-1-ylidene)dimethylammonium, chloride was estimated to be 610000 (Log Koc = 5.785).
On the basis of above overall results for target chemicalN-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate(fromCompTox Chemistry Dashboard,2017) and for its read across substance (from authoritative database HSDB, 2017), it can be concluded that the Koc value of test substance N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetatewas estimated to be 127000 L/kg (log Koc = 5.103),indicating that the test chemical N-(4-((4-(dimethylamino)phenyl)(4-(phenylamino)naphthalen-1-yl)methylene)cyclohexa-2,5-dienylidene)-N-methylmethanaminium acetate has a very strong sorption to soil and sediment and therefore have negligible migration potential to ground water.
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