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Uporaba internetnih QSAR programov za ocenjevanje fizikalno-kemijskih, toksikoloških in eko-toksikoloških parametrov spojinVračko, Marjan ; Zupan, Jure, 1943-V prispevku predstavimo tri programske pakete, ki so dostopni preko interneta, za ocenjevanje fizikalno-kemijskih, toksikoloških in eko-toksikoloških lastnosti spojin. Prvi je programski paket ... CAESAR, ki je dostopen v sklopu VEGA. Program napoveduje pet lastnosti: bio-koncentracijski faktor, mutagenost, karcinogenost, kožno občutljivost in razvojno toksičnost . Bio-koncentracijski faktor je izračunan kot zvezno število, ostale lastnosti so podane kot klasifikacija. Poleg napovedi dobimo številne podrobnosti o domeni modela, ki omogočajo dodatno oceno napovedi. Predstavili bomo še programski paket EPI suit in TEST, ki ju je razvila ameriška agencija EPA (,Environmental Protection Agency'). Evropska kemijska zakonodaja REACH ('Registration, Evaluation, Authorization and Restriction of Chemical substances') podpira uporabo računalniških metod (in silico) kot alternativnih metod za ugotavljanje fizikalno-kemijskih, toksikoloških in eko-toksikoloških parametrov spojin. Evropska kemijska agencija ('European Chemical Agency') v objavljenih dokumentih vzpodbuja partnerje k intenzivni uporabi in silico metod pri vseh regulatornih postopkih. V prispevku bomo obravnavali napovedi različnih fizikalno-kemijskih in toksikoloških parametrovza tri nize spojin: niz konazolov, niz PAH spojin in niz izbran iz baze Coslng. (podatkovna baza Coslng vsebuje podatke o spojinah, ki se uporabljajo v kozmetiki. Podatki se zbirajo od sprejetja akta: 'Cosmetics Directive' v letu 1976.)Source: Zbornik povzetkov referatov s posvetovanja (Str. 85)Type of material - conference contributionPublish date - 2012Language - slovenianCOBISS.SI-ID - 5064474
Author
Vračko, Marjan |
Zupan, Jure, 1943-
Topics
internetno dostopni QSAR modeli |
toksičnost |
REACH |
CosIng |
CosIng
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Vračko, Marjan | 15991 |
Zupan, Jure, 1943- | 01359 |
Source: Personal bibliographies
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