Probabilistic neural networks modeling of the 48-h LC50 acute toxicity endpoint to Daphnia magna was written by Niculescu, S. P.;Lewis, M. A.;Tigner, J.. And the article was included in SAR and QSAR in Environmental Research in 2008.Safety of 4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine The following contents are mentioned in the article:
Two modeling experiments based on the maximum likelihood estimation paradigm and targeting prediction of the Daphnia magna 48-h LC50 acute toxicity endpoint for both organic and inorganic compounds are reported. The resulting models computational algorithms are implemented as basic probabilistic neural networks with Gaussian kernel (statistical corrections included). The first experiment uses strictly D. magna information for 971 structures as training/learning data and the resulting model targets practical applications. The second experiment uses the same training/learning information plus addnl. data on another 29 compounds whose endpoint information is originating from D. pulex and Ceriodaphnia dubia. It only targets investigation of the effect of mixing strictly D. magna 48-h LC50 modeling information with small amounts of similar information estimated from related species, and this is done as part of the validation process. A complementary 81 compounds dataset (involving only strictly D. magna information) is used to perform external testing. On this external test set, the Gaussian character of the distribution of the residuals is confirmed for both models. This allows the use of traditional statistical methodol. to implement computation of confidence intervals for the unknown measured values based on the models predictions. Examples are provided for the model targeting practical applications. For the same model, a comparison with other existing models targeting the same endpoint is performed. This study involved multiple reactions and reactants, such as 4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine (cas: 2272-40-4Safety of 4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine).
4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine (cas: 2272-40-4) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Aliphatic organochlorides are often alkylating agents as chlorine can act as a leaving group, which can result in cellular damage.Safety of 4,6-Dichloro-N-phenyl-1,3,5-triazin-2-amine
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics