Table 2 Acute toxicity data for Daphnia similis, together with the predicted values, chemical similarity with the training set and their predicted solubility
From: Towards a reliable prediction of the aquatic toxicity of dyes
Dye | NCSU code | Result | EC50 (mg L−1) | Confidence interval | ACO-SVM EC50 (mg L−1) | Similarity | Intrinsic solubility (mg L−1) |
|---|---|---|---|---|---|---|---|
5 | NCSU-MWDL-[AQ]-[R]-X-27237-115 | Positive | 0.94 | 0.63–0.99 | 14.07 | 0.427 | 10 |
9 | NCSU-MWDL-[Ir]-[R]-X-27237-061 | Positive | 1.85 | 1.28–1.98 | 3.09 | 0.420 | 1 |
21 | NCSU-MWDL-[ME]-[W]-X-25380-49 | Negative | – | – | 26.44 | 0.428 | 20 |
25 | NCSU-MWDL-[Ir]-[Y]-X-25380-174 | Negative | – | – | 0.17 | 0.373 | 1 |
41 | NCSU-MWDL-[AZ]-[O]-X-25377-031 | Negative | – | – | 30.60 | 0.399 | 440 |
42 | NCSU-MWDL-[AQ]-[R]-X-25377-013(2) | Negative | – | – | 5.82 | 0.447 | 1 |
70 | NCSU-MWDL-[AZ]-[Y]-X-5158-83-C | Positive | 2.95 | 1.79–3.99 | 2.92 | 0.333 | 10 |
72 | NCSU-MWDL-[Xa]-[R]-X-5417-15 | Positive | 0.40 | 0.40–0.41 | 2.82 | 0.471 | 30 |
83 | NCSU-MWDL-[AZ]-[O]-X-6012-90-F | Positive | 1.04 | 0.74–1.41 | 2.48 | 0.364 | 1 |
117 | NCSU-MWDL-[AZ]-[Y]-X-5432-22-D | Positive | 0.86 | 0.59–1.26 | 1.04 | 0.466 | 140 |
118 | NCSU-MWDL-[AZ]-[Y]-X-5432-33-C | Positive | 0.73 | 0.40–1.33 | 0.40 | 0.447 | 1 |
136 | NCSU-MWDL-[AZ]-[R]-X-5380-112-A | Positive | 0.35 | 0.33–0.36 | 2.02 | 0.404 | 1 |
145 | NCSU-MWDL-[AQ]-[R]-X-5210-71 | Positive | 0.57 | 0.33–0.94 | 0.77 | 0.547 | 1 |
160 | NCSU-MWDL-[X]-[B]-X-11769-62-A | Positive | 0.79 | 0.55–0.81 | 1.34 | 0.456 | 1 |
183 | NCSU-MWDL-[AQ]-[B]-X-17994-277-1 | Negative | – | – | 2.68 | 0.435 | 1 |