Activity-Relationship-(ECOSAR)-Model-for-Predicting-Toxicit课件.pptVIP

ECOSAR - Data Entry 4 1 3 -100 2 精品文档 SAR Equations for Acrylates Used by ECOSAR Acrylates: Log 48-h LC50 = 0.00886 - 0.51136 log Kow (Daphnids, mortality) Log 96-h LC50 = -1.46 - 0.18 log Kow (Fish, mortality) Log ChV = -1.99 - 0.526 log Kow (Fish chronic value; survival/growth) Log 96-h EC50 = -1.02 - 0.49 log Kow (Green Algae, growth) The values calculated by these equations are in units of millimoles/L 精品文档 ECOSAR - Results SMILES : O=C(C=C)OCCCCCCCC(C)C CHEM : 2-Propenoic acid, isodecyl ester CAS Num: 001330-61-6 ChemID1: ChemID2: ChemID3: MOL FOR: C13 H24 O2 MOL WT : 212.34 Log Kow: 5.07 (KowWin estimate) Melt Pt: -100.00 deg C Wat Sol: 2.222 mg/L (calculated) ECOSAR v0.99g Class(es) Found Acrylates 精品文档 ECOSAR - Results (cont.) Predicted ECOSAR Class Organism Duration End Pt mg/L (ppm) ================= =========== ======== ====== ========= Neutral Organic SAR : Fish 14-day LC50 0.604 (Baseline Toxicity) Acrylates : Fish 96-hr LC50 0.900? Acrylates : Daphnid 48-hr LC50 0.554? Acrylates : Green Algae 96-hr EC50 0.066 Acrylates : Fish 32-day ChV 0.005 Note: * = asterick designates: Chemical may not be soluble enough to measure this predicted effect. Fish and daphnid acute toxicity log Kow cutoff: 5.0? Green algal EC50 toxicity log Kow cutoff: 6.4 Chronic toxicity log Kow cutoff: 8.0 MW cutoff: 1000 精品文档 Interpreting Results What to do if predictions are made for multiple ECOSAR classes? Use lowest value for each endpoint Interpreting log Kow cutoffs Expect no effects at saturation (NES) for any liquid chemicals with log Kow 5 for acute tests for many chemical classes Exp